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COMGENEX-ZINC06704712

 MMsINC code: MMs01189085
Type: Neutral
Formula: C18H16FNO2
SMILES:   Fc1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H16FNO2/c1-20-11-16(14-7-2-3-8-17(14)20)15(10-18(21)22)12-5-4-6-13(19)9-12/h2-9,11,15H,10H2,1H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.329 g/mol  logS: -3.41902  SlogP: 4.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267895  Sterimol/B1: 2.30836  Sterimol/B2: 3.87447  Sterimol/B3: 5.56116
  Sterimol/B4: 7.23267  Sterimol/L: 12.6608 
 
 Surface and Volume Properties
  Accessible surface: 523.189  Positive charged surface: 304.017  Negative charged surface: 214.397  Volume: 284
  Hydrophobic surface: 430.075  Hydrophilic surface: 93.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01189086
COMGENEX-ZINC06704712