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CHEMBLOCK-ZINC04717958

 MMsINC code: MMs00572805
Type: Neutral
Formula: C16H20FNO3
SMILES:   Fc1cc(NC(=O)C2CCC(C(O)=O)(C)C2(C)C)ccc1
InChI:   InChI=1/C16H20FNO3/c1-15(2)12(7-8-16(15,3)14(20)21)13(19)18-11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.338 g/mol  logS: -3.37711  SlogP: 3.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105849  Sterimol/B1: 2.14632  Sterimol/B2: 2.6712  Sterimol/B3: 4.35969
  Sterimol/B4: 5.85293  Sterimol/L: 14.4411 
 
 Surface and Volume Properties
  Accessible surface: 492.571  Positive charged surface: 286.241  Negative charged surface: 206.33  Volume: 276.125
  Hydrophobic surface: 357.526  Hydrophilic surface: 135.045
 
 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


MMs00572806
CHEMBLOCK-ZINC04717958