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CHEMBRIDGE-ZINC04758200

 MMsINC code: MMs00785945
Type: Ionized
Formula: C9H7Cl2O3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.058 g/mol  logS: -3.3206  SlogP: 1.43052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566505  Sterimol/B1: 2.39787  Sterimol/B2: 2.4757  Sterimol/B3: 3.05829
  Sterimol/B4: 7.25631  Sterimol/L: 12.6365 
 
 Surface and Volume Properties
  Accessible surface: 392.004  Positive charged surface: 141.345  Negative charged surface: 250.659  Volume: 189.25
  Hydrophobic surface: 298.08  Hydrophilic surface: 93.924
 
 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:


MMs00785944
CHEMBRIDGE-ZINC04758200