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PUBCHEM-ZINC06058352

 MMsINC code: MMs03517280
Type: Neutral
Formula: C13H14N2O5
SMILES:   O(C(=O)C1CC1)C(C(=O)Nc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C13H14N2O5/c1-8(20-13(17)9-6-7-9)12(16)14-10-4-2-3-5-11(10)15(18)19/h2-5,8-9H,6-7H2,1H3,(H,14,16)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -3.42144  SlogP: 1.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618236  Sterimol/B1: 2.13973  Sterimol/B2: 3.45403  Sterimol/B3: 5.14478
  Sterimol/B4: 5.60571  Sterimol/L: 15.3613 
 
 Surface and Volume Properties
  Accessible surface: 510.359  Positive charged surface: 261.389  Negative charged surface: 248.97  Volume: 247.625
  Hydrophobic surface: 316.381  Hydrophilic surface: 193.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.