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PUBCHEM-ZINC03140988

 MMsINC code: MMs03000722
Type: Neutral
Formula: C13H24O
SMILES:   O1C(CCCC1C)(CCC=C(C)C)C
InChI:   InChI=1/C13H24O/c1-11(2)7-5-9-13(4)10-6-8-12(3)14-13/h7,12H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=55.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.00937  SlogP: 4.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104984  Sterimol/B1: 2.01611  Sterimol/B2: 3.21024  Sterimol/B3: 3.72705
  Sterimol/B4: 6.72107  Sterimol/L: 13.3312 
 
 Surface and Volume Properties
  Accessible surface: 456.461  Positive charged surface: 336.278  Negative charged surface: 120.183  Volume: 232.5
  Hydrophobic surface: 404.196  Hydrophilic surface: 52.265
 
 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.