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CHEMBRIDGE-ZINC04758200

 MMsINC code: MMs00785944
Type: Neutral
Formula: C9H8Cl2O3
SMILES:   Clc1cc(Cl)cc(C)c1OCC(O)=O
InChI:   InChI=1/C9H8Cl2O3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.066 g/mol  logS: -3.06015  SlogP: 2.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562215  Sterimol/B1: 2.25222  Sterimol/B2: 2.83188  Sterimol/B3: 2.83822
  Sterimol/B4: 7.23467  Sterimol/L: 13.3167 
 
 Surface and Volume Properties
  Accessible surface: 404.636  Positive charged surface: 167.386  Negative charged surface: 237.25  Volume: 191
  Hydrophobic surface: 300.48  Hydrophilic surface: 104.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00785945
CHEMBRIDGE-ZINC04758200