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KEYORGANICS-ZINC04104998

 MMsINC code: MMs02122744
Type: Neutral
Formula: C12H12FNO3
SMILES:   Fc1ccc(cc1NC(=O)C1CC1C(O)=O)C
InChI:   InChI=1/C12H12FNO3/c1-6-2-3-9(13)10(4-6)14-11(15)7-5-8(7)12(16)17/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.23 g/mol  logS: -2.21528  SlogP: 1.79332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412512  Sterimol/B1: 2.10239  Sterimol/B2: 3.27513  Sterimol/B3: 3.49515
  Sterimol/B4: 6.87854  Sterimol/L: 14.2309 
 
 Surface and Volume Properties
  Accessible surface: 452.937  Positive charged surface: 253.913  Negative charged surface: 199.024  Volume: 215.875
  Hydrophobic surface: 297.915  Hydrophilic surface: 155.022
 
 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


MMs02122745
KEYORGANICS-ZINC04104998