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CHEMBRIDGE-ZINC00381821

 MMsINC code: MMs00611548
Type: Neutral
Formula: C18H14N2O3
SMILES:   OC(=O)c1cc(nc2c1cccc2)CC(=O)Nc1ccccc1
InChI:   InChI=1/C18H14N2O3/c21-17(20-12-6-2-1-3-7-12)11-13-10-15(18(22)23)14-8-4-5-9-16(14)19-13/h1-10H,11H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.1272  SlogP: 3.11417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419188  Sterimol/B1: 2.10694  Sterimol/B2: 4.44274  Sterimol/B3: 4.63601
  Sterimol/B4: 6.25474  Sterimol/L: 15.5146 
 
 Surface and Volume Properties
  Accessible surface: 547.841  Positive charged surface: 316.329  Negative charged surface: 226.648  Volume: 285.875
  Hydrophobic surface: 409.242  Hydrophilic surface: 138.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00611549
CHEMBRIDGE-ZINC00381821