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PUBCHEM-ZINC02679880

 MMsINC code: MMs02909474
Type: Neutral
Formula: C12H16N2O5
SMILES:   O(CC(=O)NCCCOC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O5/c1-18-8-4-7-13-12(15)9-19-11-6-3-2-5-10(11)14(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -2.74247  SlogP: 1.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104453  Sterimol/B1: 2.37641  Sterimol/B2: 2.3796  Sterimol/B3: 4.26452
  Sterimol/B4: 5.05521  Sterimol/L: 18.2432 
 
 Surface and Volume Properties
  Accessible surface: 520.367  Positive charged surface: 344.107  Negative charged surface: 176.26  Volume: 246.375
  Hydrophobic surface: 387.218  Hydrophilic surface: 133.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.