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NCID-ZINC05835013

 MMsINC code: MMs02504425
Type: Neutral
Formula: C32H22O7
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccc(OCc3ccccc
3)cc2)C1=O
InChI:   InChI=1/C32H22O7/c33-29-22-10-4-6-12-24(22)38-31(35)27(29)26(28-30(34)23-11-5-7-13-25(23)39-32(28)36)20-14-16-21(17-15-20)37-18-19-8-2-1-3-9-19/h1-17,26,33-34H,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.521 g/mol  logS: -8.84101  SlogP: 6.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983127  Sterimol/B1: 3.97119  Sterimol/B2: 5.55007  Sterimol/B3: 6.22259
  Sterimol/B4: 8.23067  Sterimol/L: 20.0603 
 
 Surface and Volume Properties
  Accessible surface: 795.157  Positive charged surface: 436.639  Negative charged surface: 358.518  Volume: 469.25
  Hydrophobic surface: 665.806  Hydrophilic surface: 129.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.