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NCID-ZINC05351496

 MMsINC code: MMs02454004
Type: Neutral
Formula: C32H32O8
SMILES:   O1C(c2c(CC1C)c(c1c(c2O)c(OC)cc(OC)c1)-c1ccc2c(c1O)c(O)c1c(CC
(O)(CC1=O)C)c2)C
InChI:   InChI=1/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3/t14-,15-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.6 g/mol  logS: -8.03179  SlogP: 5.79154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813603  Sterimol/B1: 2.3445  Sterimol/B2: 4.45144  Sterimol/B3: 5.13706
  Sterimol/B4: 13.322  Sterimol/L: 19.4823 
 
 Surface and Volume Properties
  Accessible surface: 806.63  Positive charged surface: 570.189  Negative charged surface: 217.699  Volume: 501.75
  Hydrophobic surface: 569.837  Hydrophilic surface: 236.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.