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NCID-ZINC01646576

 MMsINC code: MMs02287209
Type: Neutral
Formula: C11H15NO3
SMILES:   O(CCCCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H15NO3/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -3.78491  SlogP: 3.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209169  Sterimol/B1: 2.37708  Sterimol/B2: 2.38038  Sterimol/B3: 4.06472
  Sterimol/B4: 5.22998  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 445.924  Positive charged surface: 270.898  Negative charged surface: 175.026  Volume: 207.375
  Hydrophobic surface: 345.193  Hydrophilic surface: 100.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.