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PUBCHEM-ZINC03676799

 MMsINC code: MMs03038964
Type: Ionized
Formula: C8H6Cl2NO2-
SMILES:   Clc1ccc(Cl)cc1C(N)C(=O)[O-]
InChI:   InChI=1/C8H7Cl2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.047 g/mol  logS: -2.77467  SlogP: 0.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132246  Sterimol/B1: 3.29105  Sterimol/B2: 3.90307  Sterimol/B3: 4.72219
  Sterimol/B4: 5.2406  Sterimol/L: 9.83284 
 
 Surface and Volume Properties
  Accessible surface: 371.473  Positive charged surface: 120.025  Negative charged surface: 251.448  Volume: 174.375
  Hydrophobic surface: 241.246  Hydrophilic surface: 130.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03038963
PUBCHEM-ZINC03676799