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PUBCHEM-ZINC00396083

 MMsINC code: MMs02673350
Type: Ionized
Formula: C7H5ClNO2-
SMILES:   Clc1c(cccc1N)C(=O)[O-]
InChI:   InChI=1/C7H6ClNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.575 g/mol  logS: -2.0699  SlogP: 0.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265978  Sterimol/B1: 2.57014  Sterimol/B2: 2.69045  Sterimol/B3: 2.74529
  Sterimol/B4: 6.57457  Sterimol/L: 9.82039 
 
 Surface and Volume Properties
  Accessible surface: 321.387  Positive charged surface: 133.447  Negative charged surface: 187.94  Volume: 143
  Hydrophobic surface: 184.939  Hydrophilic surface: 136.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02673349
PUBCHEM-ZINC00396083