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PUBCHEM-ZINC05768333

 MMsINC code: MMs03380817
Type: Neutral
Formula: C13H22O2
SMILES:   O(C(=O)CC)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C13H22O2/c1-5-10(14)15-11-12(2,3)9-6-7-13(11,4)8-9/h9,11H,5-8H2,1-4H3/t9-,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=73.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -2.38402  SlogP: 3.1544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194207  Sterimol/B1: 3.04954  Sterimol/B2: 4.05937  Sterimol/B3: 4.51181
  Sterimol/B4: 4.82658  Sterimol/L: 12.6403 
 
 Surface and Volume Properties
  Accessible surface: 429.017  Positive charged surface: 309.334  Negative charged surface: 119.683  Volume: 230.5
  Hydrophobic surface: 342.98  Hydrophilic surface: 86.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.