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ENAMINE-ZINC02679879

 MMsINC code: MMs01285439
Type: Neutral
Formula: C11H14N2O5
SMILES:   O(CC(=O)NCCOC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O5/c1-17-7-6-12-11(14)8-18-10-5-3-2-4-9(10)13(15)16/h2-5H,6-8H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -2.5407  SlogP: 0.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194216  Sterimol/B1: 2.36883  Sterimol/B2: 3.38947  Sterimol/B3: 3.44578
  Sterimol/B4: 5.8154  Sterimol/L: 15.7698 
 
 Surface and Volume Properties
  Accessible surface: 489.568  Positive charged surface: 322.029  Negative charged surface: 167.539  Volume: 230.75
  Hydrophobic surface: 359.172  Hydrophilic surface: 130.396
 
 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.