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PUBCHEM-ZINC00452654

 MMsINC code: MMs02686652
Type: Neutral
Formula: C14H16N2O4
SMILES:   O1CCCC1CNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H16N2O4/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h3-8,13H,1-2,9-10H2,(H,15,17)/b8-5+/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.52208  SlogP: 1.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015405  Sterimol/B1: 2.67171  Sterimol/B2: 2.85784  Sterimol/B3: 3.22276
  Sterimol/B4: 5.60019  Sterimol/L: 18.4824 
 
 Surface and Volume Properties
  Accessible surface: 528.9  Positive charged surface: 302.12  Negative charged surface: 226.78  Volume: 257.875
  Hydrophobic surface: 386.155  Hydrophilic surface: 142.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.