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CHEMBRIDGE-ZINC02824139

 MMsINC code: MMs00720465
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C15H22N2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19/h3-4,6-7,12-13H,5,8-11H2,1-2H3/p+1/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9482 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: 0.0684596  Sterimol/B1: 2.46386  Sterimol/B2: 3.03341  Sterimol/B3: 5.43467
  Sterimol/B4: 5.90531  Sterimol/L: 16.5056 
 
 Surface and Volume Properties
  Accessible surface: 571.894  Positive charged surface: 372.548  Negative charged surface: 199.346  Volume: 291.75
  Hydrophobic surface: 423.346  Hydrophilic surface: 148.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00720464
CHEMBRIDGE-ZINC02824139