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ASINEX-ZINC04204323

 MMsINC code: MMs00317600
Type: Neutral
Formula: C9H9FO3
SMILES:   Fc1ccc(OC(C(O)=O)C)cc1
InChI:   InChI=1/C9H9FO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.166 g/mol  logS: -2.05329  SlogP: 1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835699  Sterimol/B1: 2.33917  Sterimol/B2: 2.78596  Sterimol/B3: 3.77674
  Sterimol/B4: 4.84157  Sterimol/L: 12.1306 
 
 Surface and Volume Properties
  Accessible surface: 365.805  Positive charged surface: 194.161  Negative charged surface: 171.645  Volume: 163
  Hydrophobic surface: 242.472  Hydrophilic surface: 123.333
 
 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


MMs00317601
ASINEX-ZINC04204323