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PUBCHEM-ZINC03000182

 MMsINC code: MMs02977988
Type: Neutral
Formula: C20H18N2O4
SMILES:   OC(=O)CNC(=O)/C(/NC(=O)\C=C\c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C20H18N2O4/c23-18(12-11-15-7-3-1-4-8-15)22-17(20(26)21-14-19(24)25)13-16-9-5-2-6-10-16/h1-13H,14H2,(H,21,26)(H,22,23)(H,24,25)/b12-11+,17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.54451  SlogP: 2.0579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381363  Sterimol/B1: 3.65453  Sterimol/B2: 3.86474  Sterimol/B3: 3.96245
  Sterimol/B4: 6.78075  Sterimol/L: 18.8163 
 
 Surface and Volume Properties
  Accessible surface: 621.314  Positive charged surface: 343.749  Negative charged surface: 277.565  Volume: 333.375
  Hydrophobic surface: 453.298  Hydrophilic surface: 168.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02977989
PUBCHEM-ZINC03000182