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PUBCHEM-ZINC05635553

 MMsINC code: MMs03331192
Type: Ionized
Formula: C20H16ClN2O3-
SMILES:   Clc1ccc(cc1)C(=O)\C=C/NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C20H17ClN2O3/c21-15-7-5-13(6-8-15)19(24)9-10-22-18(20(25)26)11-14-12-23-17-4-2-1-3-16(14)17/h1-10,12,18,22-23H,11H2,(H,25,26)/p-1/b10-9-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.812 g/mol  logS: -4.83915  SlogP: 2.46847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0602751  Sterimol/B1: 2.2012  Sterimol/B2: 4.54509  Sterimol/B3: 5.20375
  Sterimol/B4: 5.6713  Sterimol/L: 19.2759 
 
 Surface and Volume Properties
  Accessible surface: 618.586  Positive charged surface: 289.395  Negative charged surface: 325.63  Volume: 338.75
  Hydrophobic surface: 471.163  Hydrophilic surface: 147.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs03331189
PUBCHEM-ZINC05635553