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CHEMBRIDGE-ZINC04305382

 MMsINC code: MMs00767784
Type: Neutral
Formula: C17H16N2O3
SMILES:   Oc1ccccc1\C=N\N1C(=O)C2C(C3CCC2C=C3)C1=O
InChI:   InChI=1/C17H16N2O3/c20-13-4-2-1-3-12(13)9-18-19-16(21)14-10-5-6-11(8-7-10)15(14)17(19)22/h1-6,9-11,14-15,20H,7-8H2/b18-9+/t10-,11+,14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -2.69832  SlogP: 1.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608178  Sterimol/B1: 2.66826  Sterimol/B2: 3.58398  Sterimol/B3: 3.62805
  Sterimol/B4: 5.53374  Sterimol/L: 15.415 
 
 Surface and Volume Properties
  Accessible surface: 505.369  Positive charged surface: 328.177  Negative charged surface: 177.192  Volume: 272
  Hydrophobic surface: 372.751  Hydrophilic surface: 132.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.