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ENAMINE-ZINC04807264

 MMsINC code: MMs01552310
Type: Neutral
Formula: C14H14N2O5
SMILES:   O(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)\C=C\C=C\C
InChI:   InChI=1/C14H14N2O5/c1-2-3-4-9-14(18)21-10-13(17)15-11-7-5-6-8-12(11)16(19)20/h2-9H,10H2,1H3,(H,15,17)/b3-2+,9-4+

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Potential Energy
Epot(MMFF94)=77.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -4.74472  SlogP: 2.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819432  Sterimol/B1: 2.52479  Sterimol/B2: 3.07122  Sterimol/B3: 4.0906
  Sterimol/B4: 5.14145  Sterimol/L: 19.1674 
 
 Surface and Volume Properties
  Accessible surface: 547.247  Positive charged surface: 284.058  Negative charged surface: 263.189  Volume: 262.125
  Hydrophobic surface: 380.318  Hydrophilic surface: 166.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.