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CHEMBRIDGE-ZINC02026761

 MMsINC code: MMs00700640
Type: Neutral
Formula: C26H17NO3
SMILES:   O1C(=CC(C=C1c1ccccc1)=C1N=C(OC1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H17NO3/c28-26-24(27-25(30-26)20-14-8-3-9-15-20)21-16-22(18-10-4-1-5-11-18)29-23(17-21)19-12-6-2-7-13-19/h1-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.426 g/mol  logS: -8.46715  SlogP: 5.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.60357e-07  Sterimol/B1: 2.09753  Sterimol/B2: 2.10303  Sterimol/B3: 2.54939
  Sterimol/B4: 12.0312  Sterimol/L: 18.5488 
 
 Surface and Volume Properties
  Accessible surface: 672.733  Positive charged surface: 334.979  Negative charged surface: 332.219  Volume: 377.75
  Hydrophobic surface: 602.747  Hydrophilic surface: 69.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.