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CHEMBLOCK-ZINC04581069

 MMsINC code: MMs00559445
Type: Neutral
Formula: C19H18F3NO4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(ccc2)C)CC(O)=O)cc1
InChI:   InChI=1/C19H18F3NO4/c1-12-3-2-4-13(9-12)10-14(11-17(24)25)18(26)23-15-5-7-16(8-6-15)27-19(20,21)22/h2-9,14H,10-11H2,1H3,(H,23,26)(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.35 g/mol  logS: -4.71383  SlogP: 4.58559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537309  Sterimol/B1: 2.09968  Sterimol/B2: 2.88232  Sterimol/B3: 4.2173
  Sterimol/B4: 8.06789  Sterimol/L: 18.6107 
 
 Surface and Volume Properties
  Accessible surface: 603.625  Positive charged surface: 296.612  Negative charged surface: 307.013  Volume: 327.5
  Hydrophobic surface: 387.184  Hydrophilic surface: 216.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00559446
CHEMBLOCK-ZINC04581069