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PUBCHEM-ZINC06417119

 MMsINC code: MMs03718199
Type: Neutral
Formula: C20H30O3
SMILES:   OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(=O)CC12C)C
InChI:   InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14+,15-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.1099  SlogP: 3.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252393  Sterimol/B1: 1.969  Sterimol/B2: 4.0759  Sterimol/B3: 4.70143
  Sterimol/B4: 6.67531  Sterimol/L: 12.7497 
 
 Surface and Volume Properties
  Accessible surface: 489.546  Positive charged surface: 332.794  Negative charged surface: 156.752  Volume: 319.875
  Hydrophobic surface: 346.878  Hydrophilic surface: 142.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.