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NCID-ZINC05812009

 MMsINC code: MMs02501241
Type: Neutral
Formula: C20H30O3
SMILES:   O1C2(CCC13C=COC3)C(C)C(=O)CC1C2(CCCC1(C)C)C
InChI:   InChI=1/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16-,18+,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=149.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.45477  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259519  Sterimol/B1: 2.46547  Sterimol/B2: 3.62843  Sterimol/B3: 5.01202
  Sterimol/B4: 7.03462  Sterimol/L: 13.2179 
 
 Surface and Volume Properties
  Accessible surface: 503.326  Positive charged surface: 325.747  Negative charged surface: 177.579  Volume: 323.875
  Hydrophobic surface: 384.403  Hydrophilic surface: 118.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.