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CHEMBRIDGE-ZINC03106095

 MMsINC code: MMs00752368
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O(CCCCC[NH+](CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H24N2O3/c1-3-16(4-2)12-8-5-9-13-20-15-11-7-6-10-14(15)17(18)19/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=54.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.35872  SlogP: 2.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472896  Sterimol/B1: 2.85782  Sterimol/B2: 2.89608  Sterimol/B3: 4.61664
  Sterimol/B4: 5.99842  Sterimol/L: 17.5936 
 
 Surface and Volume Properties
  Accessible surface: 593.613  Positive charged surface: 389.54  Negative charged surface: 204.073  Volume: 296.75
  Hydrophobic surface: 449.734  Hydrophilic surface: 143.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00752367
CHEMBRIDGE-ZINC03106095