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CHEMBRIDGE-ZINC00297037

 MMsINC code: MMs00603157
Type: Neutral
Formula: C12H13ClO2
SMILES:   Clc1ccccc1\C=C\C(=O)C(O)(C)C
InChI:   InChI=1/C12H13ClO2/c1-12(2,15)11(14)8-7-9-5-3-4-6-10(9)13/h3-8,15H,1-2H3/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.687 g/mol  logS: -3.38178  SlogP: 2.6932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515724  Sterimol/B1: 2.47407  Sterimol/B2: 4.09763  Sterimol/B3: 4.3602
  Sterimol/B4: 4.70223  Sterimol/L: 13.4986 
 
 Surface and Volume Properties
  Accessible surface: 440.884  Positive charged surface: 217.571  Negative charged surface: 223.313  Volume: 214.375
  Hydrophobic surface: 339.419  Hydrophilic surface: 101.465
 
 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


MMs00603158
CHEMBRIDGE-ZINC00297037