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CHEMBRIDGE-ZINC04951310

 MMsINC code: MMs00813787
Type: Neutral
Formula: C14H11NO4
SMILES:   Oc1cc(O)ccc1\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11NO4/c16-12-6-3-10(13(17)7-12)8-15-11-4-1-9(2-5-11)14(18)19/h1-8,16-17H,(H,18,19)/b15-8+

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Potential Energy
Epot(MMFF94)=63.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.245 g/mol  logS: -2.55512  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190233  Sterimol/B1: 2.23205  Sterimol/B2: 2.55625  Sterimol/B3: 3.10473
  Sterimol/B4: 5.03206  Sterimol/L: 16.5361 
 
 Surface and Volume Properties
  Accessible surface: 475.284  Positive charged surface: 277.867  Negative charged surface: 197.417  Volume: 234
  Hydrophobic surface: 278.742  Hydrophilic surface: 196.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00813788
CHEMBRIDGE-ZINC04951310