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NCID-ZINC05663655

 MMsINC code: MMs02484483
Type: Neutral
Formula: C20H24O7
SMILES:   O1CC23C4C5(C(CC2OC(=O)C=C3C(C)C(O)C14O)C(=CC(=O)C5O)C)C
InChI:   InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,6,9-10,13,15-17,23-25H,5,7H2,1-3H3/t9-,10-,13+,15-,16-,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -2.04428  SlogP: 0.0863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.371542  Sterimol/B1: 1.969  Sterimol/B2: 4.31545  Sterimol/B3: 6.59166
  Sterimol/B4: 6.63681  Sterimol/L: 11.6284 
 
 Surface and Volume Properties
  Accessible surface: 507.655  Positive charged surface: 315.732  Negative charged surface: 191.923  Volume: 324.25
  Hydrophobic surface: 270.085  Hydrophilic surface: 237.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.