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IBS-ZINC02101350

 MMsINC code: MMs01785106
Type: Neutral
Formula: C20H32O5
SMILES:   O1CC2(CC13C1(C(CCC3C)C(CO)(C)C(O)CC1)C)CC(OC2)=O
InChI:   InChI=1/C20H32O5/c1-13-4-5-14-17(2,10-21)15(22)6-7-18(14,3)20(13)9-19(12-25-20)8-16(23)24-11-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14-,15+,17+,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.471 g/mol  logS: -2.52281  SlogP: 2.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230954  Sterimol/B1: 2.42041  Sterimol/B2: 3.44917  Sterimol/B3: 4.6952
  Sterimol/B4: 8.23864  Sterimol/L: 13.4909 
 
 Surface and Volume Properties
  Accessible surface: 529.076  Positive charged surface: 382.087  Negative charged surface: 146.989  Volume: 341.625
  Hydrophobic surface: 332.396  Hydrophilic surface: 196.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.