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NCID-ZINC05849407

 MMsINC code: MMs02507459
Type: Neutral
Formula: C20H28O3
SMILES:   OC1/C(=C\CC(=O)/C(=C\C2C(CC\C(=C/C1=O)\C)C2(C)C)/C)/C
InChI:   InChI=1/C20H28O3/c1-12-6-8-15-16(20(15,4)5)11-14(3)17(21)9-7-13(2)19(23)18(22)10-12/h7,10-11,15-16,19,23H,6,8-9H2,1-5H3/b12-10+,13-7+,14-11+/t15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.82802  SlogP: 3.7805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198205  Sterimol/B1: 2.18864  Sterimol/B2: 2.45851  Sterimol/B3: 5.25843
  Sterimol/B4: 9.33594  Sterimol/L: 13.267 
 
 Surface and Volume Properties
  Accessible surface: 529.172  Positive charged surface: 359.035  Negative charged surface: 170.137  Volume: 340
  Hydrophobic surface: 413.938  Hydrophilic surface: 115.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.