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IFLAB-ZINC02456137

 MMsINC code: MMs01989465
Type: Neutral
Formula: C13H12FNO2
SMILES:   Fc1cc2c(nc(cc2C(O)=O)C(C)C)cc1
InChI:   InChI=1/C13H12FNO2/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15-12/h3-7H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.242 g/mol  logS: -2.95473  SlogP: 3.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741204  Sterimol/B1: 2.03157  Sterimol/B2: 3.63451  Sterimol/B3: 4.67285
  Sterimol/B4: 6.87134  Sterimol/L: 12.5052 
 
 Surface and Volume Properties
  Accessible surface: 434.086  Positive charged surface: 246.118  Negative charged surface: 182.322  Volume: 213.625
  Hydrophobic surface: 287.093  Hydrophilic surface: 146.993
 
 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


MMs01989466
IFLAB-ZINC02456137