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CHEMDIV-ZINC00094818

 MMsINC code: MMs00832243
Type: Neutral
Formula: C21H20FNO2
SMILES:   Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H20FNO2/c1-14-3-8-19(13-15(14)2)23-18(10-12-21(24)25)9-11-20(23)16-4-6-17(22)7-5-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.394 g/mol  logS: -5.24968  SlogP: 4.91741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139663  Sterimol/B1: 1.969  Sterimol/B2: 3.0327  Sterimol/B3: 4.72865
  Sterimol/B4: 10.1893  Sterimol/L: 15.5282 
 
 Surface and Volume Properties
  Accessible surface: 572.668  Positive charged surface: 320.504  Negative charged surface: 252.164  Volume: 331.125
  Hydrophobic surface: 469.739  Hydrophilic surface: 102.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00832244
CHEMDIV-ZINC00094818