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PUBCHEM-ZINC06031336

 MMsINC code: MMs03503888
Type: Neutral
Formula: C9H16O
SMILES:   OCC1CC(C=C(C1)C)C
InChI:   InChI=1/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.24367  SlogP: 1.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128861  Sterimol/B1: 2.53715  Sterimol/B2: 2.54509  Sterimol/B3: 3.23522
  Sterimol/B4: 6.69981  Sterimol/L: 10.4444 
 
 Surface and Volume Properties
  Accessible surface: 353.955  Positive charged surface: 276.383  Negative charged surface: 77.5723  Volume: 159.875
  Hydrophobic surface: 272.131  Hydrophilic surface: 81.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.