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NCID-ZINC01644290

 MMsINC code: MMs02285483
Type: Neutral
Formula: C31H24N2O6
SMILES:   O(C(OCc1c(nn(c1COC(Oc1ccccc1)=O)-c1ccccc1)-c1ccccc1)=O)c1ccc
cc1
InChI:   InChI=1/C31H24N2O6/c34-30(38-25-17-9-3-10-18-25)36-21-27-28(22-37-31(35)39-26-19-11-4-12-20-26)33(24-15-7-2-8-16-24)32-29(27)23-13-5-1-6-14-23/h1-20H,21-22H2

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Potential Energy
Epot(MMFF94)=139.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.541 g/mol  logS: -8.46865  SlogP: 7.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102866  Sterimol/B1: 2.39832  Sterimol/B2: 3.27172  Sterimol/B3: 6.0732
  Sterimol/B4: 11.495  Sterimol/L: 17.7576 
 
 Surface and Volume Properties
  Accessible surface: 857.159  Positive charged surface: 435.777  Negative charged surface: 421.381  Volume: 490.125
  Hydrophobic surface: 741.967  Hydrophilic surface: 115.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.