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PUBCHEM-ZINC05664730

 MMsINC code: MMs03339730
Type: Neutral
Formula: C13H11FO4
SMILES:   Fc1ccc(cc1)\C=C(/C(=C\C(O)=O)/C)\C(O)=O
InChI:   InChI=1/C13H11FO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b8-6+,11-7-

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Potential Energy
Epot(MMFF94)=65.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.225 g/mol  logS: -2.99673  SlogP: 2.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479033  Sterimol/B1: 2.13046  Sterimol/B2: 2.74751  Sterimol/B3: 3.53333
  Sterimol/B4: 5.79941  Sterimol/L: 14.7342 
 
 Surface and Volume Properties
  Accessible surface: 440.289  Positive charged surface: 221.103  Negative charged surface: 219.186  Volume: 221.25
  Hydrophobic surface: 280.628  Hydrophilic surface: 159.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03339731
PUBCHEM-ZINC05664730