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CHEMBRIDGE-ZINC00754767

 MMsINC code: MMs00643544
Type: Neutral
Formula: C28H16N2O6
SMILES:   Oc1ccccc1N1C(=O)c2c(ccc(c2)-c2cc3c(cc2)C(=O)N(c2ccccc2O)C3=O
)C1=O
InChI:   InChI=1/C28H16N2O6/c31-23-7-3-1-5-21(23)29-25(33)17-11-9-15(13-19(17)27(29)35)16-10-12-18-20(14-16)28(36)30(26(18)34)22-6-2-4-8-24(22)32/h1-14,31-32H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.444 g/mol  logS: -7.83478  SlogP: 4.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325895  Sterimol/B1: 2.60008  Sterimol/B2: 4.62934  Sterimol/B3: 4.67633
  Sterimol/B4: 5.3914  Sterimol/L: 24.0143 
 
 Surface and Volume Properties
  Accessible surface: 737.084  Positive charged surface: 347.22  Negative charged surface: 378.487  Volume: 418.875
  Hydrophobic surface: 515.227  Hydrophilic surface: 221.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.