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PUBCHEM-ZINC05767715

 MMsINC code: MMs03380360
Type: Neutral
Formula: C20H32O5
SMILES:   OC12C(CC(O)C1(C)C)C(O)(C1C3(CC2O)C=C(C(CC1)C3O)C)C
InChI:   InChI=1/C20H32O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h8,11-16,21-25H,5-7,9H2,1-4H3/t11-,12+,13+,14+,15-,16+,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=320.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.471 g/mol  logS: -1.2892  SlogP: 0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235373  Sterimol/B1: 2.52474  Sterimol/B2: 4.45021  Sterimol/B3: 5.02074
  Sterimol/B4: 5.55372  Sterimol/L: 13.3899 
 
 Surface and Volume Properties
  Accessible surface: 521.215  Positive charged surface: 409.301  Negative charged surface: 111.914  Volume: 333.625
  Hydrophobic surface: 336.521  Hydrophilic surface: 184.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.