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KEYORGANICS-ZINC04105010

 MMsINC code: MMs02122763
Type: Neutral
Formula: C11H9F2NO3
SMILES:   Fc1cc(NC(=O)C2CC2C(O)=O)cc(F)c1
InChI:   InChI=1/C11H9F2NO3/c12-5-1-6(13)3-7(2-5)14-10(15)8-4-9(8)11(16)17/h1-3,8-9H,4H2,(H,14,15)(H,16,17)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.193 g/mol  logS: -2.03634  SlogP: 1.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148476  Sterimol/B1: 2.53702  Sterimol/B2: 2.89221  Sterimol/B3: 4.2737
  Sterimol/B4: 4.48184  Sterimol/L: 12.1332 
 
 Surface and Volume Properties
  Accessible surface: 419.561  Positive charged surface: 222.516  Negative charged surface: 197.045  Volume: 198.25
  Hydrophobic surface: 283.665  Hydrophilic surface: 135.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02122764
KEYORGANICS-ZINC04105010