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CHEMBRIDGE-ZINC00455814

 MMsINC code: MMs00620726
Type: Neutral
Formula: C15H13FN2O4
SMILES:   Fc1ccc(NC(=O)C(Oc2ccccc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H13FN2O4/c1-10(22-12-5-3-2-4-6-12)15(19)17-11-7-8-13(16)14(9-11)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.277 g/mol  logS: -4.84411  SlogP: 3.1399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325789  Sterimol/B1: 2.25397  Sterimol/B2: 2.53347  Sterimol/B3: 4.16723
  Sterimol/B4: 6.33355  Sterimol/L: 17.5341 
 
 Surface and Volume Properties
  Accessible surface: 521.696  Positive charged surface: 249.561  Negative charged surface: 272.135  Volume: 263.125
  Hydrophobic surface: 379.781  Hydrophilic surface: 141.915
 
 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.