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PUBCHEM-ZINC06060412

 MMsINC code: MMs03518056
Type: Neutral
Formula: C18H13NO2
SMILES:   O1C(=N\C(=C/C=C\c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-18-16(13-7-10-14-8-3-1-4-9-14)19-17(21-18)15-11-5-2-6-12-15/h1-13H/b10-7-,16-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -5.87628  SlogP: 3.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141476  Sterimol/B1: 2.67384  Sterimol/B2: 2.8282  Sterimol/B3: 3.71231
  Sterimol/B4: 5.26743  Sterimol/L: 17.3735 
 
 Surface and Volume Properties
  Accessible surface: 526.758  Positive charged surface: 275.348  Negative charged surface: 251.41  Volume: 270.875
  Hydrophobic surface: 445.3  Hydrophilic surface: 81.458
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.