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NCID-ZINC05081486

 MMsINC code: MMs02437711
Type: Neutral
Formula: C28H22O9
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2cc(OC)c(OC)c(
OC)c2)C1=O
InChI:   InChI=1/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.475 g/mol  logS: -7.17387  SlogP: 4.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229781  Sterimol/B1: 3.00627  Sterimol/B2: 3.20624  Sterimol/B3: 6.91447
  Sterimol/B4: 10.8679  Sterimol/L: 16.1482 
 
 Surface and Volume Properties
  Accessible surface: 714.768  Positive charged surface: 488.59  Negative charged surface: 226.178  Volume: 439.75
  Hydrophobic surface: 579.2  Hydrophilic surface: 135.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.