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ASINEX-ZINC05003395

 MMsINC code: MMs00432879
Type: Neutral
Formula: C12H16Cl2O
SMILES:   ClC(Cl)C(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H16Cl2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2/t7-,8+,9-,12-

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Potential Energy
Epot(MMFF94)=51.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.165 g/mol  logS: -4.73105  SlogP: 3.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394525  Sterimol/B1: 2.52191  Sterimol/B2: 3.82421  Sterimol/B3: 3.95566
  Sterimol/B4: 5.32376  Sterimol/L: 11.3175 
 
 Surface and Volume Properties
  Accessible surface: 400.319  Positive charged surface: 221.926  Negative charged surface: 178.392  Volume: 218.625
  Hydrophobic surface: 255.619  Hydrophilic surface: 144.7
 
 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.