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PUBCHEM-ZINC05373520

 MMsINC code: MMs03250186
Type: Neutral
Formula: C14H24O
SMILES:   O=CC1(CCC(=CC1)CCCC(C)C)C
InChI:   InChI=1/C14H24O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h7,11-12H,4-6,8-10H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -3.42156  SlogP: 4.1282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864724  Sterimol/B1: 3.10609  Sterimol/B2: 3.2558  Sterimol/B3: 3.82456
  Sterimol/B4: 4.05288  Sterimol/L: 14.5437 
 
 Surface and Volume Properties
  Accessible surface: 465.053  Positive charged surface: 347.273  Negative charged surface: 117.781  Volume: 241.125
  Hydrophobic surface: 362.909  Hydrophilic surface: 102.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.