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CHEMDIV-ZINC00094792

 MMsINC code: MMs00832232
Type: Neutral
Formula: C20H18FNO2
SMILES:   Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H18FNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.367 g/mol  logS: -4.77576  SlogP: 4.60899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109648  Sterimol/B1: 1.969  Sterimol/B2: 3.39277  Sterimol/B3: 3.89824
  Sterimol/B4: 10.1072  Sterimol/L: 15.5329 
 
 Surface and Volume Properties
  Accessible surface: 561.077  Positive charged surface: 316.177  Negative charged surface: 244.9  Volume: 311.375
  Hydrophobic surface: 456.745  Hydrophilic surface: 104.332
 
 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


MMs00832233
CHEMDIV-ZINC00094792