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ENAMINE-ZINC03523789

 MMsINC code: MMs01490551
Type: Neutral
Formula: C17H12N2O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)c3c(cccc3)C2=O)COC1
InChI:   InChI=1/C17H12N2O6/c20-16-13-3-1-2-4-14(13)17(21)18(16)7-10-5-12(19(22)23)6-11-8-24-9-25-15(10)11/h1-6H,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -4.51378  SlogP: 2.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127046  Sterimol/B1: 2.612  Sterimol/B2: 5.1503  Sterimol/B3: 5.38237
  Sterimol/B4: 5.92596  Sterimol/L: 13.6837 
 
 Surface and Volume Properties
  Accessible surface: 532.103  Positive charged surface: 291.284  Negative charged surface: 240.819  Volume: 285.875
  Hydrophobic surface: 335.846  Hydrophilic surface: 196.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.