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PUBCHEM-ZINC04789246

 MMsINC code: MMs03171552
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15+,16-,17-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.02077  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146277  Sterimol/B1: 3.00317  Sterimol/B2: 3.09324  Sterimol/B3: 5.09267
  Sterimol/B4: 5.67078  Sterimol/L: 14.6173 
 
 Surface and Volume Properties
  Accessible surface: 522.848  Positive charged surface: 350.561  Negative charged surface: 172.286  Volume: 330.625
  Hydrophobic surface: 406.201  Hydrophilic surface: 116.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.