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PUBCHEM-ZINC02002851

 MMsINC code: MMs02844592
Type: Neutral
Formula: C13H22O
SMILES:   O=C1CC2(C(CC1)CCCCCC2)C
InChI:   InChI=1/C13H22O/c1-13-9-5-3-2-4-6-11(13)7-8-12(14)10-13/h11H,2-10H2,1H3/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=95.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -4.25783  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343467  Sterimol/B1: 2.43829  Sterimol/B2: 2.59413  Sterimol/B3: 5.3061
  Sterimol/B4: 5.4107  Sterimol/L: 10.6936 
 
 Surface and Volume Properties
  Accessible surface: 381.818  Positive charged surface: 278.938  Negative charged surface: 102.881  Volume: 211.375
  Hydrophobic surface: 328.646  Hydrophilic surface: 53.172
 
 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.