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CHEMBRIDGE-ZINC02823260

 MMsINC code: MMs00719826
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4488 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: 0.0313972  Sterimol/B1: 2.4149  Sterimol/B2: 2.79029  Sterimol/B3: 3.57823
  Sterimol/B4: 6.85392  Sterimol/L: 18.8437 
 
 Surface and Volume Properties
  Accessible surface: 579.574  Positive charged surface: 382.153  Negative charged surface: 197.42  Volume: 292.5
  Hydrophobic surface: 427.12  Hydrophilic surface: 152.454
 
 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:


MMs00719825
CHEMBRIDGE-ZINC02823260