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CHEMBLOCK-ZINC02381259

 MMsINC code: MMs00531492
Type: Neutral
Formula: C11H12N2O4
SMILES:   O(CC)C(=O)/C(/[N+](=O)[O-])=C\Nc1ccccc1
InChI:   InChI=1/C11H12N2O4/c1-2-17-11(14)10(13(15)16)8-12-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8-

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Potential Energy
Epot(MMFF94)=63.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -3.01555  SlogP: 1.7797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00787604  Sterimol/B1: 2.38166  Sterimol/B2: 2.44658  Sterimol/B3: 4.10208
  Sterimol/B4: 4.57319  Sterimol/L: 15.7397 
 
 Surface and Volume Properties
  Accessible surface: 458.732  Positive charged surface: 244.333  Negative charged surface: 214.399  Volume: 212.5
  Hydrophobic surface: 316.911  Hydrophilic surface: 141.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00531493
CHEMBLOCK-ZINC02381259