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ASINEX-ZINC00094816

 MMsINC code: MMs00073914
Type: Neutral
Formula: C13H12FNO2
SMILES:   Fc1ccc(cc1)-c1[nH]c(cc1)CCC(O)=O
InChI:   InChI=1/C13H12FNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.242 g/mol  logS: -2.58397  SlogP: 2.83797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034322  Sterimol/B1: 2.82178  Sterimol/B2: 3.08938  Sterimol/B3: 3.18877
  Sterimol/B4: 5.23145  Sterimol/L: 15.5466 
 
 Surface and Volume Properties
  Accessible surface: 449.052  Positive charged surface: 244.206  Negative charged surface: 204.845  Volume: 217.125
  Hydrophobic surface: 324.924  Hydrophilic surface: 124.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00073915
ASINEX-ZINC00094816