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CHEMBRIDGE-ZINC02494358

 MMsINC code: MMs00711201
Type: Ionized
Formula: C14H21N2O3+
SMILES:   O(CCC[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O3/c17-16(18)13-7-2-3-8-14(13)19-12-6-11-15-9-4-1-5-10-15/h2-3,7-8H,1,4-6,9-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.05491  SlogP: 1.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371414  Sterimol/B1: 3.09977  Sterimol/B2: 3.5261  Sterimol/B3: 3.6069
  Sterimol/B4: 5.2903  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 531.767  Positive charged surface: 357.572  Negative charged surface: 174.195  Volume: 264.625
  Hydrophobic surface: 426.553  Hydrophilic surface: 105.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00711200
CHEMBRIDGE-ZINC02494358