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PUBCHEM-ZINC02004992

 MMsINC code: MMs02845551
Type: Ionized
Formula: C14H19N2O5+
SMILES:   O1c2cc([N+](=O)[O-])ccc2OC1(CC[NH+]1CCOCC1)C
InChI:   InChI=1/C14H18N2O5/c1-14(4-5-15-6-8-19-9-7-15)20-12-3-2-11(16(17)18)10-13(12)21-14/h2-3,10H,4-9H2,1H3/p+1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -3.17463  SlogP: 0.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11113  Sterimol/B1: 2.02258  Sterimol/B2: 3.89651  Sterimol/B3: 4.54696
  Sterimol/B4: 7.16481  Sterimol/L: 15.3916 
 
 Surface and Volume Properties
  Accessible surface: 526.195  Positive charged surface: 343.769  Negative charged surface: 182.426  Volume: 272
  Hydrophobic surface: 370.022  Hydrophilic surface: 156.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02845550
PUBCHEM-ZINC02004992