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PUBCHEM-ZINC06091734

 MMsINC code: MMs03537777
Type: Ionized
Formula: C7H5ClNO3-
SMILES:   Clc1ccc(C(=O)[O-])c(N)c1O
InChI:   InChI=1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.574 g/mol  logS: -1.70795  SlogP: -0.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278442  Sterimol/B1: 2.097  Sterimol/B2: 2.13778  Sterimol/B3: 2.52594
  Sterimol/B4: 5.78213  Sterimol/L: 10.5929 
 
 Surface and Volume Properties
  Accessible surface: 325.95  Positive charged surface: 132.416  Negative charged surface: 193.534  Volume: 147.125
  Hydrophobic surface: 165.147  Hydrophilic surface: 160.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03537776
PUBCHEM-ZINC06091734