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ALFAAESAR-ZINC00056419

 MMsINC code: MMs00019315
Type: Neutral
Formula: C10H13NO4
SMILES:   O(CC)c1ccc(OCC)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -2.93029  SlogP: 2.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203446  Sterimol/B1: 2.3754  Sterimol/B2: 2.37699  Sterimol/B3: 2.95997
  Sterimol/B4: 6.13437  Sterimol/L: 13.8029 
 
 Surface and Volume Properties
  Accessible surface: 430.401  Positive charged surface: 261.43  Negative charged surface: 168.971  Volume: 196.75
  Hydrophobic surface: 300.324  Hydrophilic surface: 130.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.