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PUBCHEM-ZINC02573801

 MMsINC code: MMs02903432
Type: Neutral
Formula: C13H22O
SMILES:   O=C1CC2C(CC(CC2)C(C)C)CC1
InChI:   InChI=1/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -4.25783  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206008  Sterimol/B1: 2.4916  Sterimol/B2: 3.82523  Sterimol/B3: 4.42694
  Sterimol/B4: 4.49719  Sterimol/L: 11.8083 
 
 Surface and Volume Properties
  Accessible surface: 401.513  Positive charged surface: 287.482  Negative charged surface: 114.031  Volume: 216.875
  Hydrophobic surface: 319.944  Hydrophilic surface: 81.569
 
 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.