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PUBCHEM-ZINC06021149

 MMsINC code: MMs03496389
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(C)C1CC(CCC1)(C)C)C=O
InChI:   InChI=1/C11H20O2/c1-9(13-8-12)10-5-4-6-11(2,3)7-10/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=40.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.42701  SlogP: 2.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187047  Sterimol/B1: 3.11061  Sterimol/B2: 3.20677  Sterimol/B3: 3.60505
  Sterimol/B4: 5.90184  Sterimol/L: 10.6712 
 
 Surface and Volume Properties
  Accessible surface: 398.633  Positive charged surface: 278.758  Negative charged surface: 119.875  Volume: 200.625
  Hydrophobic surface: 272.141  Hydrophilic surface: 126.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.