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ENAMINE-ZINC05429477

 MMsINC code: MMs01612136
Type: Neutral
Formula: C13H14N2O5
SMILES:   o1nc(C)c(COc2ccc(OC)cc2[N+](=O)[O-])c1C
InChI:   InChI=1/C13H14N2O5/c1-8-11(9(2)20-14-8)7-19-13-5-4-10(18-3)6-12(13)15(16)17/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -3.3169  SlogP: 3.05364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179897  Sterimol/B1: 2.13655  Sterimol/B2: 2.69841  Sterimol/B3: 6.34383
  Sterimol/B4: 7.16761  Sterimol/L: 14.8145 
 
 Surface and Volume Properties
  Accessible surface: 492.082  Positive charged surface: 274.182  Negative charged surface: 217.9  Volume: 247.625
  Hydrophobic surface: 379.633  Hydrophilic surface: 112.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.