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


COMGENEX-ZINC06837495

 MMsINC code: MMs01215783
Type: Ionized
Formula: C21H22NO4-
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C21H23NO4/c1-4-13-7-5-8-14-17(12-22-20(13)14)16(11-19(23)24)15-9-6-10-18(25-2)21(15)26-3/h5-10,12,16,22H,4,11H2,1-3H3,(H,23,24)/p-1/t16-/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)=71.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -4.26693  SlogP: 3.01937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192834  Sterimol/B1: 4.89413  Sterimol/B2: 4.9059  Sterimol/B3: 4.96077
  Sterimol/B4: 6.12246  Sterimol/L: 15.6067 
 
 Surface and Volume Properties
  Accessible surface: 599.128  Positive charged surface: 391.524  Negative charged surface: 203.428  Volume: 349.375
  Hydrophobic surface: 466.282  Hydrophilic surface: 132.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01215782
COMGENEX-ZINC06837495