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ACROSORGANICS-ZINC01730095

 MMsINC code: MMs00011708
Type: Neutral
Formula: C11H15ClO
SMILES:   ClC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2/t7-,8+,9-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.693 g/mol  logS: -4.141  SlogP: 3.2337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.608322  Sterimol/B1: 2.37684  Sterimol/B2: 3.23828  Sterimol/B3: 4.64046
  Sterimol/B4: 4.87387  Sterimol/L: 9.69581 
 
 Surface and Volume Properties
  Accessible surface: 353.18  Positive charged surface: 222.698  Negative charged surface: 130.482  Volume: 187.375
  Hydrophobic surface: 257.066  Hydrophilic surface: 96.114
 
 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.