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PUBCHEM-ZINC05158402

 MMsINC code: MMs03214653
Type: Neutral
Formula: C10H16O
SMILES:   OC1(CCC(C=C1)C(C)=C)C
InChI:   InChI=1/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=27.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.29687  SlogP: 2.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236085  Sterimol/B1: 2.02721  Sterimol/B2: 3.07029  Sterimol/B3: 4.00304
  Sterimol/B4: 5.09218  Sterimol/L: 10.8087 
 
 Surface and Volume Properties
  Accessible surface: 360.643  Positive charged surface: 236.224  Negative charged surface: 124.42  Volume: 174.625
  Hydrophobic surface: 247.178  Hydrophilic surface: 113.465
 
 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.