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PUBCHEM-ZINC05167178

 MMsINC code: MMs03219434
Type: Neutral
Formula: C21H32O4
SMILES:   O1C2C3C(C4C(C2)(C(CC4)C(=O)C)C1O)CCC1CC(O)CCC13C
InChI:   InChI=1/C21H32O4/c1-11(22)15-5-6-16-14-4-3-12-9-13(23)7-8-20(12,2)18(14)17-10-21(15,16)19(24)25-17/h12-19,23-24H,3-10H2,1-2H3/t12-,13-,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)=144.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.45049  SlogP: 2.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217346  Sterimol/B1: 3.47079  Sterimol/B2: 4.40853  Sterimol/B3: 5.06243
  Sterimol/B4: 5.12416  Sterimol/L: 14.1494 
 
 Surface and Volume Properties
  Accessible surface: 536.041  Positive charged surface: 397.616  Negative charged surface: 138.425  Volume: 339.375
  Hydrophobic surface: 399.621  Hydrophilic surface: 136.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.