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OAKWOOD-ZINC04243085

 MMsINC code: MMs02548701
Type: Tautomer
Formula: C12H11FO4
SMILES:   Fc1ccc(cc1)C(=O)\C(=C(\O)/C)\C(OC)=O
InChI:   InChI=1/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,14H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.214 g/mol  logS: -2.58979  SlogP: 2.0134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185951  Sterimol/B1: 2.92292  Sterimol/B2: 3.36035  Sterimol/B3: 4.76129
  Sterimol/B4: 6.65659  Sterimol/L: 11.8859 
 
 Surface and Volume Properties
  Accessible surface: 430.678  Positive charged surface: 247.601  Negative charged surface: 183.077  Volume: 211
  Hydrophobic surface: 344.757  Hydrophilic surface: 85.921
 
 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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Parent related molecule:


MMs02548697
OAKWOOD-ZINC04243085