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ASINEX-ZINC00559682

 MMsINC code: MMs00139590
Type: Neutral
Formula: C16H16FNO2
SMILES:   Fc1ccc(cc1)-c1n(CC=C)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.307 g/mol  logS: -2.97421  SlogP: 3.76377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498923  Sterimol/B1: 2.18208  Sterimol/B2: 2.42529  Sterimol/B3: 3.66112
  Sterimol/B4: 7.64597  Sterimol/L: 15.56 
 
 Surface and Volume Properties
  Accessible surface: 495.397  Positive charged surface: 261.814  Negative charged surface: 233.584  Volume: 264.5
  Hydrophobic surface: 335.033  Hydrophilic surface: 160.364
 
 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


MMs00139591
ASINEX-ZINC00559682