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PUBCHEM-ZINC00169139

 MMsINC code: MMs02636155
Type: Neutral
Formula: C14H10FNO4
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1occc1)\C(O)=O
InChI:   InChI=1/C14H10FNO4/c15-10-5-3-9(4-6-10)8-11(14(18)19)16-13(17)12-2-1-7-20-12/h1-8H,(H,16,17)(H,18,19)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.235 g/mol  logS: -3.91267  SlogP: 2.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028626  Sterimol/B1: 2.84106  Sterimol/B2: 3.25713  Sterimol/B3: 3.89967
  Sterimol/B4: 3.94011  Sterimol/L: 16.2836 
 
 Surface and Volume Properties
  Accessible surface: 479.675  Positive charged surface: 230.434  Negative charged surface: 249.241  Volume: 236.5
  Hydrophobic surface: 361.174  Hydrophilic surface: 118.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02636156
PUBCHEM-ZINC00169139