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PUBCHEM-ZINC00966675

 MMsINC code: MMs02745911
Type: Ionized
Formula: C7H5ClNO3-
SMILES:   Clc1ccc(OCC(=O)[O-])nc1
InChI:   InChI=1/C7H6ClNO3/c8-5-1-2-6(9-3-5)12-4-7(10)11/h1-3H,4H2,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.574 g/mol  logS: -1.47896  SlogP: -0.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377494  Sterimol/B1: 2.84587  Sterimol/B2: 2.95308  Sterimol/B3: 2.95348
  Sterimol/B4: 4.8448  Sterimol/L: 12.356 
 
 Surface and Volume Properties
  Accessible surface: 357.363  Positive charged surface: 161.683  Negative charged surface: 195.68  Volume: 150
  Hydrophobic surface: 233.125  Hydrophilic surface: 124.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02745910
PUBCHEM-ZINC00966675