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CHEMBRIDGE-ZINC04977612

 MMsINC code: MMs00816614
Type: Ionized
Formula: C13H19N2O5+
SMILES:   o1c(ccc1[N+](=O)[O-])C[NH+]1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C13H18N2O5/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=28.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -3.12924  SlogP: 0.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641262  Sterimol/B1: 3.15292  Sterimol/B2: 3.20504  Sterimol/B3: 3.43416
  Sterimol/B4: 6.68145  Sterimol/L: 15.7447 
 
 Surface and Volume Properties
  Accessible surface: 528.98  Positive charged surface: 340.161  Negative charged surface: 188.819  Volume: 261.375
  Hydrophobic surface: 346.984  Hydrophilic surface: 181.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00816613
CHEMBRIDGE-ZINC04977612