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ENAMINE-ZINC04256453

 MMsINC code: MMs01537458
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(CC)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4/c1-2-15-9(12)10-7-5-3-4-6-8(7)11(13)14/h3-6H,2H2,1H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.78123  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184959  Sterimol/B1: 2.55595  Sterimol/B2: 2.87438  Sterimol/B3: 4.61866
  Sterimol/B4: 4.68026  Sterimol/L: 13.357 
 
 Surface and Volume Properties
  Accessible surface: 408.057  Positive charged surface: 224.809  Negative charged surface: 183.248  Volume: 185.375
  Hydrophobic surface: 261.994  Hydrophilic surface: 146.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.