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CHEMBLOCK-ZINC04402204

 MMsINC code: MMs00550327
Type: Neutral
Formula: C14H12N2O4
SMILES:   O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H12N2O4/c17-14(10-20-13-4-2-1-3-5-13)15-11-6-8-12(9-7-11)16(18)19/h1-9H,10H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=92.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -4.22192  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113215  Sterimol/B1: 2.42252  Sterimol/B2: 2.7383  Sterimol/B3: 3.85319
  Sterimol/B4: 3.98532  Sterimol/L: 17.9203 
 
 Surface and Volume Properties
  Accessible surface: 506.056  Positive charged surface: 247.761  Negative charged surface: 258.296  Volume: 245.875
  Hydrophobic surface: 368.129  Hydrophilic surface: 137.927
 
 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.