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NCID-ZINC04537749

 MMsINC code: MMs02390688
Type: Neutral
Formula: C20H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(C)C(O)CC1CC3)C
InChI:   InChI=1/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.85419  SlogP: 3.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106367  Sterimol/B1: 2.45912  Sterimol/B2: 2.88224  Sterimol/B3: 3.92329
  Sterimol/B4: 6.8981  Sterimol/L: 14.6444 
 
 Surface and Volume Properties
  Accessible surface: 518.104  Positive charged surface: 405.543  Negative charged surface: 112.561  Volume: 321.375
  Hydrophobic surface: 387.601  Hydrophilic surface: 130.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.