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NCID-ZINC05369653

 MMsINC code: MMs02455669
Type: Neutral
Formula: C15H24O2
SMILES:   O(CC)C=1CC(C)C(CC=C(C)C)(C)C(=O)C=1
InChI:   InChI=1/C15H24O2/c1-6-17-13-9-12(4)15(5,14(16)10-13)8-7-11(2)3/h7,10,12H,6,8-9H2,1-5H3/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.21318  SlogP: 3.8783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911208  Sterimol/B1: 3.49688  Sterimol/B2: 3.7237  Sterimol/B3: 3.92453
  Sterimol/B4: 4.11284  Sterimol/L: 15.5482 
 
 Surface and Volume Properties
  Accessible surface: 482.499  Positive charged surface: 323.592  Negative charged surface: 158.907  Volume: 259.875
  Hydrophobic surface: 382.336  Hydrophilic surface: 100.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.