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NCID-ZINC01717618

 MMsINC code: MMs02343031
Type: Ionized
Formula: C12H17N2O5+
SMILES:   OCC[NH+](CC(=O)c1ccc([N+](=O)[O-])cc1)CCO
InChI:   InChI=1/C12H16N2O5/c15-7-5-13(6-8-16)9-12(17)10-1-3-11(4-2-10)14(18)19/h1-4,15-16H,5-9H2/p+1

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Potential Energy
Epot(MMFF94)=78.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -1.94844  SlogP: -1.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121581  Sterimol/B1: 2.4652  Sterimol/B2: 2.90572  Sterimol/B3: 4.9681
  Sterimol/B4: 5.39392  Sterimol/L: 15.0415 
 
 Surface and Volume Properties
  Accessible surface: 483.36  Positive charged surface: 316.072  Negative charged surface: 167.288  Volume: 245.375
  Hydrophobic surface: 285.192  Hydrophilic surface: 198.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02343030
NCID-ZINC01717618