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


NCID-ZINC05439933

 MMsINC code: MMs02463077
Type: Ionized
Formula: C25H28NO9+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC1CC(O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O
C)ccc3)c2O
InChI:   InChI=1/C25H27NO9/c1-9-21(28)13(26)8-16(34-9)35-15-7-10(27)6-12-18(15)25(32)20-19(23(12)30)22(29)11-4-3-5-14(33-2)17(11)24(20)31/h3-5,9-10,13,15-16,21,27-28,30,32H,6-8,26H2,1-2H3/p+1/t9-,10-,13+,15-,16-,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)=97.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.497 g/mol  logS: -3.6764  SlogP: 0.44837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638589  Sterimol/B1: 2.11188  Sterimol/B2: 6.16223  Sterimol/B3: 6.40086
  Sterimol/B4: 6.89179  Sterimol/L: 18.3357 
 
 Surface and Volume Properties
  Accessible surface: 710.834  Positive charged surface: 529.322  Negative charged surface: 181.511  Volume: 430.375
  Hydrophobic surface: 439.618  Hydrophilic surface: 271.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:  
   
Parent related molecule:


MMs02463076
NCID-ZINC05439933