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


APOLLO-ZINC02508156

 MMsINC code: MMs00052345
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CC(NC(=O)C)C(=O)[O-])cc1
InChI:   InChI=1/C20H20N2O4/c1-13(23)22-19(20(24)25)9-15-11-21-18-8-7-16(10-17(15)18)26-12-14-5-3-2-4-6-14/h2-8,10-11,19,21H,9,12H2,1H3,(H,22,23)(H,24,25)/p-1/t19-/m1/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)=65.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -3.96431  SlogP: 1.81037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621365  Sterimol/B1: 2.56658  Sterimol/B2: 3.93775  Sterimol/B3: 4.79821
  Sterimol/B4: 7.28086  Sterimol/L: 17.4585 
 
 Surface and Volume Properties
  Accessible surface: 624.613  Positive charged surface: 354.324  Negative charged surface: 266.294  Volume: 338
  Hydrophobic surface: 462.693  Hydrophilic surface: 161.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00052344
APOLLO-ZINC02508156