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NCID-ZINC05328711

 MMsINC code: MMs02451672
Type: Neutral
Formula: C13H15ClO
SMILES:   Clc1ccc(cc1)\C=C/C(=O)C(C)(C)C
InChI:   InChI=1/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.715 g/mol  logS: -3.54257  SlogP: 3.9684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128284  Sterimol/B1: 2.59728  Sterimol/B2: 2.62273  Sterimol/B3: 4.15073
  Sterimol/B4: 5.94292  Sterimol/L: 12.8169 
 
 Surface and Volume Properties
  Accessible surface: 435.514  Positive charged surface: 230.534  Negative charged surface: 204.98  Volume: 224.375
  Hydrophobic surface: 374.889  Hydrophilic surface: 60.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.