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IBS-ZINC02565083

 MMsINC code: MMs01869484
Type: Neutral
Formula: C12H17ClO
SMILES:   ClC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H17ClO/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2/t8-,9+,10-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.72 g/mol  logS: -5.28312  SlogP: 3.6238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416563  Sterimol/B1: 2.37558  Sterimol/B2: 3.2826  Sterimol/B3: 4.48396
  Sterimol/B4: 4.87346  Sterimol/L: 11.2897 
 
 Surface and Volume Properties
  Accessible surface: 381.822  Positive charged surface: 245.094  Negative charged surface: 136.728  Volume: 203.125
  Hydrophobic surface: 283.578  Hydrophilic surface: 98.244
 
 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.