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CHEMBLOCK-ZINC00118176

 MMsINC code: MMs00500185
Type: Neutral
Formula: C20H22FNO3
SMILES:   Fc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H22FNO3/c1-20(2,3)15-8-4-13(5-9-15)17(12-18(23)24)22-19(25)14-6-10-16(21)11-7-14/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.398 g/mol  logS: -5.49123  SlogP: 4.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743338  Sterimol/B1: 2.2497  Sterimol/B2: 3.08272  Sterimol/B3: 4.89208
  Sterimol/B4: 8.25005  Sterimol/L: 16.8315 
 
 Surface and Volume Properties
  Accessible surface: 606.219  Positive charged surface: 341.408  Negative charged surface: 264.811  Volume: 332.125
  Hydrophobic surface: 438.069  Hydrophilic surface: 168.15
 
 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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Ions/Tautomers related molecules


MMs00500186
CHEMBLOCK-ZINC00118176