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COMGENEX-ZINC00325059

 MMsINC code: MMs01123079
Type: Neutral
Formula: C10H6ClN2O3-
SMILES:   Clc1cc(ccc1)-c1onc(n1)CC(=O)[O-]
InChI:   InChI=1/C10H7ClN2O3/c11-7-3-1-2-6(4-7)10-12-8(13-16-10)5-9(14)15/h1-4H,5H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=24.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.622 g/mol  logS: -4.20934  SlogP: 0.68237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329652  Sterimol/B1: 2.52556  Sterimol/B2: 2.75527  Sterimol/B3: 3.54541
  Sterimol/B4: 5.63276  Sterimol/L: 13.1086 
 
 Surface and Volume Properties
  Accessible surface: 423.818  Positive charged surface: 157.308  Negative charged surface: 266.51  Volume: 193.75
  Hydrophobic surface: 279.17  Hydrophilic surface: 144.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01123080
COMGENEX-ZINC00325059