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ENAMINE-ZINC00033442

 MMsINC code: MMs01222068
Type: Neutral
Formula: C11H9FO4
SMILES:   Fc1ccc(cc1)C(=O)\C=C(\O)/C(OC)=O
InChI:   InChI=1/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,14H,1H3/b10-6-

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Potential Energy
Epot(MMFF94)=48.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.187 g/mol  logS: -2.57284  SlogP: 1.6233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00560955  Sterimol/B1: 2.36447  Sterimol/B2: 2.3835  Sterimol/B3: 3.68873
  Sterimol/B4: 4.42371  Sterimol/L: 14.9664 
 
 Surface and Volume Properties
  Accessible surface: 419.736  Positive charged surface: 232.952  Negative charged surface: 186.784  Volume: 193.75
  Hydrophobic surface: 312.64  Hydrophilic surface: 107.096
 
 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


MMs01222069
ENAMINE-ZINC00033442