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IBS-ZINC02124904

 MMsINC code: MMs01791159
Type: Neutral
Formula: C21H32O4
SMILES:   O1C23C(C4CCC(C(=O)C)C4(CC2O)C)CCC2CC1(O)CCC23C
InChI:   InChI=1/C21H32O4/c1-12(22)14-6-7-15-16-5-4-13-10-20(24)9-8-19(13,3)21(16,25-20)17(23)11-18(14,15)2/h13-17,23-24H,4-11H2,1-3H3/t13-,14+,15+,16+,17+,18-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.56315  SlogP: 3.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304441  Sterimol/B1: 2.40194  Sterimol/B2: 4.08434  Sterimol/B3: 4.83477
  Sterimol/B4: 6.59396  Sterimol/L: 12.1702 
 
 Surface and Volume Properties
  Accessible surface: 517.426  Positive charged surface: 374.208  Negative charged surface: 143.218  Volume: 339
  Hydrophobic surface: 397.699  Hydrophilic surface: 119.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.