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NANOSIN-ZINC00226038

 MMsINC code: MMs02190898
Type: Neutral
Formula: C11H17N2O3+
SMILES:   OCC[N+](Cc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C11H17N2O3/c1-13(2,7-8-14)9-10-3-5-11(6-4-10)12(15)16/h3-6,14H,7-9H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.71364  SlogP: 1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117093  Sterimol/B1: 2.4324  Sterimol/B2: 2.67101  Sterimol/B3: 3.97897
  Sterimol/B4: 4.91407  Sterimol/L: 13.5632 
 
 Surface and Volume Properties
  Accessible surface: 422.205  Positive charged surface: 284.366  Negative charged surface: 137.838  Volume: 213.875
  Hydrophobic surface: 262.013  Hydrophilic surface: 160.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.