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PUBCHEM-ZINC06417101

 MMsINC code: MMs03718179
Type: Neutral
Formula: C21H30O5
SMILES:   O1C2C3C(C4C(C2)(C(CC4)C(=O)CO)C1O)CCC1CC(=O)CCC13C
InChI:   InChI=1/C21H30O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11,13-15,17-19,22,25H,2-10H2,1H3/t11-,13+,14+,15-,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)=163.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.13478  SlogP: 2.083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183347  Sterimol/B1: 2.11816  Sterimol/B2: 4.15576  Sterimol/B3: 5.21854
  Sterimol/B4: 5.91245  Sterimol/L: 14.2854 
 
 Surface and Volume Properties
  Accessible surface: 526.905  Positive charged surface: 379.001  Negative charged surface: 147.904  Volume: 339.5
  Hydrophobic surface: 355.96  Hydrophilic surface: 170.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.