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CHEMBRIDGE-ZINC02880513

 MMsINC code: MMs00733550
Type: Ionized
Formula: C14H21N2O4+
SMILES:   O1CC[NH+](CC1)CCCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O4/c17-16(18)13-5-1-2-6-14(13)20-10-4-3-7-15-8-11-19-12-9-15/h1-2,5-6H,3-4,7-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.79401  SlogP: 0.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325452  Sterimol/B1: 2.77611  Sterimol/B2: 3.4731  Sterimol/B3: 3.80442
  Sterimol/B4: 5.61574  Sterimol/L: 17.0208 
 
 Surface and Volume Properties
  Accessible surface: 540.94  Positive charged surface: 376.059  Negative charged surface: 164.881  Volume: 274.875
  Hydrophobic surface: 422.974  Hydrophilic surface: 117.966
 
 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:


MMs00733549
CHEMBRIDGE-ZINC02880513