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ASINEX-ZINC04488451

 MMsINC code: MMs00342119
Type: Neutral
Formula: C13H19ClO
SMILES:   ClCC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H19ClO/c14-8-12(15)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2/t9-,10+,11-,13-

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Potential Energy
Epot(MMFF94)=57.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.747 g/mol  logS: -5.22716  SlogP: 3.4008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26281  Sterimol/B1: 2.37561  Sterimol/B2: 3.41795  Sterimol/B3: 4.39708
  Sterimol/B4: 4.87348  Sterimol/L: 11.911 
 
 Surface and Volume Properties
  Accessible surface: 413.688  Positive charged surface: 288.008  Negative charged surface: 125.68  Volume: 220.875
  Hydrophobic surface: 328.828  Hydrophilic surface: 84.86
 
 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.