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CHEMBRIDGE-ZINC02823261

 MMsINC code: MMs00719828
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H22N2O4/c1-12-10-16(11-13(2)21-12)8-3-9-20-15-6-4-14(5-7-15)17(18)19/h4-7,12-13H,3,8-11H2,1-2H3/p+1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=85.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -3.24666  SlogP: 1.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286443  Sterimol/B1: 2.22131  Sterimol/B2: 2.40855  Sterimol/B3: 3.94923
  Sterimol/B4: 6.39663  Sterimol/L: 18.8776 
 
 Surface and Volume Properties
  Accessible surface: 569.394  Positive charged surface: 373.593  Negative charged surface: 195.801  Volume: 292.125
  Hydrophobic surface: 417.992  Hydrophilic surface: 151.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00719827
CHEMBRIDGE-ZINC02823261