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ASINEX-ZINC04130313

 MMsINC code: MMs00307522
Type: Neutral
Formula: C15H14FNO2
SMILES:   Fc1cc2c(nc3c(CC(CC3)C)c2C(O)=O)cc1
InChI:   InChI=1/C15H14FNO2/c1-8-2-4-12-10(6-8)14(15(18)19)11-7-9(16)3-5-13(11)17-12/h3,5,7-8H,2,4,6H2,1H3,(H,18,19)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.28 g/mol  logS: -3.84183  SlogP: 3.19684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429055  Sterimol/B1: 2.84671  Sterimol/B2: 3.1399  Sterimol/B3: 4.79757
  Sterimol/B4: 5.10587  Sterimol/L: 13.5485 
 
 Surface and Volume Properties
  Accessible surface: 453.019  Positive charged surface: 265.594  Negative charged surface: 182.618  Volume: 239.125
  Hydrophobic surface: 335.513  Hydrophilic surface: 117.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00307523
ASINEX-ZINC04130313