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PUBCHEM-ZINC05957461

 MMsINC code: MMs03460293
Type: Ionized
Formula: C13H19N2O4+
SMILES:   O1CC(C1)(C[NH+](C)C)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O4/c1-14(2)7-13(8-18-9-13)10-19-12-5-3-11(4-6-12)15(16)17/h3-6H,7-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -2.34136  SlogP: 0.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871474  Sterimol/B1: 1.969  Sterimol/B2: 3.3857  Sterimol/B3: 5.06166
  Sterimol/B4: 5.77784  Sterimol/L: 15.2909 
 
 Surface and Volume Properties
  Accessible surface: 496.321  Positive charged surface: 284.046  Negative charged surface: 158.18  Volume: 259.625
  Hydrophobic surface: 316.555  Hydrophilic surface: 179.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03460292
PUBCHEM-ZINC05957461