logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05351914

 MMsINC code: MMs02454135
Type: Neutral
Formula: C27H29NO11
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)C(OC)=O
InChI:   InChI=1/C27H29NO11/c1-10-21(29)13(28)7-16(38-10)39-15-9-27(35,26(34)37-3)8-12-18(15)25(33)20-19(23(12)31)22(30)11-5-4-6-14(36-2)17(11)24(20)32/h4-6,10,13,15-16,21,29,31,33,35H,7-9,28H2,1-3H3/t10-,13+,15-,16-,21+,27-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=168.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.525 g/mol  logS: -4.10896  SlogP: 0.70837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611475  Sterimol/B1: 2.37455  Sterimol/B2: 3.26833  Sterimol/B3: 6.15234
  Sterimol/B4: 10.5528  Sterimol/L: 18.2378 
 
 Surface and Volume Properties
  Accessible surface: 779.467  Positive charged surface: 579.022  Negative charged surface: 200.444  Volume: 468.75
  Hydrophobic surface: 487.628  Hydrophilic surface: 291.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02454136
NCID-ZINC05351914