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ENAMINE-ZINC03258181

 MMsINC code: MMs01334927
Type: Tautomer
Formula: C12H14FNO3
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H14FNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.246 g/mol  logS: -2.55258  SlogP: 1.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667578  Sterimol/B1: 2.09401  Sterimol/B2: 2.3778  Sterimol/B3: 3.61152
  Sterimol/B4: 6.30454  Sterimol/L: 13.0823 
 
 Surface and Volume Properties
  Accessible surface: 436.365  Positive charged surface: 252.186  Negative charged surface: 184.179  Volume: 219.5
  Hydrophobic surface: 296.273  Hydrophilic surface: 140.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01334926
ENAMINE-ZINC03258181