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PUBCHEM-ZINC05132439

 MMsINC code: MMs03207399
Type: Neutral
Formula: C20H32O
SMILES:   OC1\C=C(/CC\C=C(\CC\C=C(/C)\C(CC1)C(C)=C)/C)\C
InChI:   InChI=1/C20H32O/c1-15(2)20-13-12-19(21)14-17(4)10-6-8-16(3)9-7-11-18(20)5/h8,11,14,19-21H,1,6-7,9-10,12-13H2,2-5H3/b16-8-,17-14+,18-11-/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -4.75398  SlogP: 5.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148868  Sterimol/B1: 2.32849  Sterimol/B2: 3.15078  Sterimol/B3: 4.9466
  Sterimol/B4: 9.4411  Sterimol/L: 12.7653 
 
 Surface and Volume Properties
  Accessible surface: 539.592  Positive charged surface: 373.065  Negative charged surface: 166.528  Volume: 333.625
  Hydrophobic surface: 456.786  Hydrophilic surface: 82.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.