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ACDBLOCKS-ZINC04202374

 MMsINC code: MMs00001916
Type: Ionized
Formula: C8H7ClNO2-
SMILES:   Clc1ccccc1C(N)C(=O)[O-]
InChI:   InChI=1/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.602 g/mol  logS: -2.04038  SlogP: 0.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140778  Sterimol/B1: 2.52524  Sterimol/B2: 3.27125  Sterimol/B3: 4.09151
  Sterimol/B4: 6.3918  Sterimol/L: 10.3911 
 
 Surface and Volume Properties
  Accessible surface: 348.905  Positive charged surface: 142.508  Negative charged surface: 206.396  Volume: 158.875
  Hydrophobic surface: 217.207  Hydrophilic surface: 131.698
 
 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:


MMs00001915
ACDBLOCKS-ZINC04202374