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PUBCHEM-ZINC05510385

 MMsINC code: MMs03291816
Type: Neutral
Formula: C20H30O2
SMILES:   O1C(CCCC1=O)\C=C/C=C\C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-14,16,19H,2-5,8,11,15,17-18H2,1H3/b7-6+,10-9+,13-12-,16-14-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=51.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -7.10942  SlogP: 5.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309847  Sterimol/B1: 2.36991  Sterimol/B2: 3.28144  Sterimol/B3: 4.67478
  Sterimol/B4: 6.48584  Sterimol/L: 22.5346 
 
 Surface and Volume Properties
  Accessible surface: 683.374  Positive charged surface: 481.461  Negative charged surface: 201.913  Volume: 343.625
  Hydrophobic surface: 533.429  Hydrophilic surface: 149.945
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.