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CHEMBRIDGE-ZINC00454524

 MMsINC code: MMs00620139
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1-n1c(C)c(cc1C)C=O
InChI:   InChI=1/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-7-12(16(18)19)4-5-14(13)20-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.01947  SlogP: 2.82344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.35447  Sterimol/B1: 2.1897  Sterimol/B2: 5.41837  Sterimol/B3: 5.84024
  Sterimol/B4: 7.03347  Sterimol/L: 13.4632 
 
 Surface and Volume Properties
  Accessible surface: 487.443  Positive charged surface: 277.555  Negative charged surface: 209.888  Volume: 254.375
  Hydrophobic surface: 336.304  Hydrophilic surface: 151.139
 
 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.