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IFLAB-ZINC04248337

 MMsINC code: MMs02028974
Type: Neutral
Formula: C14H12N2O5
SMILES:   O(C(=O)c1cc(ccc1)C)C=1C=C(NC(=O)C=1[N+](=O)[O-])C
InChI:   InChI=1/C14H12N2O5/c1-8-4-3-5-10(6-8)14(18)21-11-7-9(2)15-13(17)12(11)16(19)20/h3-7H,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.259 g/mol  logS: -4.44677  SlogP: 1.67372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062702  Sterimol/B1: 2.44922  Sterimol/B2: 3.11181  Sterimol/B3: 4.38595
  Sterimol/B4: 6.86476  Sterimol/L: 14.2651 
 
 Surface and Volume Properties
  Accessible surface: 497.578  Positive charged surface: 253.382  Negative charged surface: 244.196  Volume: 252.25
  Hydrophobic surface: 329.419  Hydrophilic surface: 168.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.