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


NCID-ZINC05567135

MMsINC code: MMs02475908

Type: Neutral
Formula: C21H29NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)\C=C(\C(=O)CCN(C)C)/C(=O)C
InChI:   InChI=1/C21H29NO8/c1-12(24)15(16(25)8-9-22(2)3)10-13-4-6-14(7-5-13)29-21-20(28)19(27)18(26)17(11-23)30-21/h4-7,10,17-21,23,26-28H,8-9,11H2,1-3H3/b15-10-/t17-,18+,19+,20-,21+/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)=147.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.462 g/mol  logS: -1.73615  SlogP: -0.6415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792495  Sterimol/B1: 3.38425  Sterimol/B2: 3.99242  Sterimol/B3: 4.49516
  Sterimol/B4: 8.28856  Sterimol/L: 16.5757 
 
 Surface and Volume Properties
  Accessible surface: 694.658  Positive charged surface: 509.395  Negative charged surface: 185.263  Volume: 391.625
  Hydrophobic surface: 456.536  Hydrophilic surface: 238.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02475909
NCID-ZINC05567135