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IFLAB-ZINC04108217

 MMsINC code: MMs02017159
Type: Neutral
Formula: C16H14N2O4
SMILES:   O1c2c(-c3nc(NC(=O)COC)cc(c3C1=O)C)cccc2
InChI:   InChI=1/C16H14N2O4/c1-9-7-12(17-13(19)8-21-2)18-15-10-5-3-4-6-11(10)22-16(20)14(9)15/h3-7H,8H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.53213  SlogP: 2.17452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013319  Sterimol/B1: 2.24266  Sterimol/B2: 2.34609  Sterimol/B3: 2.50311
  Sterimol/B4: 9.80295  Sterimol/L: 14.8409 
 
 Surface and Volume Properties
  Accessible surface: 518.476  Positive charged surface: 340.681  Negative charged surface: 173.125  Volume: 270.75
  Hydrophobic surface: 394.278  Hydrophilic surface: 124.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.