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PUBCHEM-ZINC05132850

 MMsINC code: MMs03207794
Type: Neutral
Formula: C13H20O
SMILES:   O=CC1=CC(CC\C=C\C)C(CC1)C
InChI:   InChI=1/C13H20O/c1-3-4-5-6-13-9-12(10-14)8-7-11(13)2/h3-4,9-11,13H,5-8H2,1-2H3/b4-3+/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.94897  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661014  Sterimol/B1: 2.49281  Sterimol/B2: 3.83652  Sterimol/B3: 4.94092
  Sterimol/B4: 5.07004  Sterimol/L: 13.0301 
 
 Surface and Volume Properties
  Accessible surface: 448.355  Positive charged surface: 314.899  Negative charged surface: 133.455  Volume: 221.125
  Hydrophobic surface: 333.291  Hydrophilic surface: 115.064
 
 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.