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KEYORGANICS-ZINC04105014

 MMsINC code: MMs02122771
Type: Neutral
Formula: C11H9F2NO3
SMILES:   Fc1ccc(F)cc1NC(=O)C1CC1C(O)=O
InChI:   InChI=1/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6805 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: 0.152971  Sterimol/B1: 3.19936  Sterimol/B2: 3.50997  Sterimol/B3: 3.55987
  Sterimol/B4: 4.08344  Sterimol/L: 12.1255 
 
 Surface and Volume Properties
  Accessible surface: 421.062  Positive charged surface: 225.425  Negative charged surface: 195.638  Volume: 199.25
  Hydrophobic surface: 286.881  Hydrophilic surface: 134.181
 
 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


MMs02122772
KEYORGANICS-ZINC04105014