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APOLLO-ZINC02243446

 MMsINC code: MMs00051302
Type: Neutral
Formula: C8H7ClO2
SMILES:   Clc1cc(C=O)c(O)cc1C
InChI:   InChI=1/C8H7ClO2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-4,11H,1H3

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Potential Energy
Epot(MMFF94)=33.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.595 g/mol  logS: -1.9238  SlogP: 2.16652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246228  Sterimol/B1: 2.20119  Sterimol/B2: 2.50568  Sterimol/B3: 3.61428
  Sterimol/B4: 4.8821  Sterimol/L: 9.88831 
 
 Surface and Volume Properties
  Accessible surface: 336.843  Positive charged surface: 171.158  Negative charged surface: 165.685  Volume: 149.5
  Hydrophobic surface: 229.976  Hydrophilic surface: 106.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.