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FDA-ZINC00004508

 MMsINC code: MMs01724975
Type: Neutral
Formula: C14H11NO5
SMILES:   Oc1c([N+](=O)[O-])cc(cc1O)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

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Potential Energy
Epot(MMFF94)=105.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.244 g/mol  logS: -3.99794  SlogP: 2.54542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312701  Sterimol/B1: 2.74233  Sterimol/B2: 2.77174  Sterimol/B3: 3.84201
  Sterimol/B4: 5.29127  Sterimol/L: 15.2133 
 
 Surface and Volume Properties
  Accessible surface: 474.217  Positive charged surface: 234.638  Negative charged surface: 239.579  Volume: 234.5
  Hydrophobic surface: 273.791  Hydrophilic surface: 200.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.