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AURORAFEINCHEMIE-ZINC04027375

 MMsINC code: MMs00462146
Type: Neutral
Formula: C12H15N2O4+
SMILES:   O1C[N+]2(C(COC2)C1c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H15N2O4/c1-14-7-17-6-11(14)12(18-8-14)9-2-4-10(5-3-9)13(15)16/h2-5,11-12H,6-8H2,1H3/q+1/t11-,12-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.262 g/mol  logS: -1.91014  SlogP: 1.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980871  Sterimol/B1: 2.20087  Sterimol/B2: 2.56798  Sterimol/B3: 4.2582
  Sterimol/B4: 5.8229  Sterimol/L: 13.4202 
 
 Surface and Volume Properties
  Accessible surface: 429.782  Positive charged surface: 269.494  Negative charged surface: 160.288  Volume: 225.875
  Hydrophobic surface: 277.488  Hydrophilic surface: 152.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.