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ENAMINE-ZINC00511153

 MMsINC code: MMs01232153
Type: Neutral
Formula: C13H16N2O5
SMILES:   O1CCCC1CNC(=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O5/c16-13(14-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)15(17)18/h3-6,12H,1-2,7-9H2,(H,14,16)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -3.09308  SlogP: 1.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209049  Sterimol/B1: 2.7982  Sterimol/B2: 3.02529  Sterimol/B3: 3.34771
  Sterimol/B4: 4.85633  Sterimol/L: 18.5883 
 
 Surface and Volume Properties
  Accessible surface: 527.617  Positive charged surface: 321.33  Negative charged surface: 206.287  Volume: 252.75
  Hydrophobic surface: 376.184  Hydrophilic surface: 151.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.