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ASINEX-ZINC04892622

 MMsINC code: MMs00396461
Type: Neutral
Formula: C10H11FO3
SMILES:   Fc1ccccc1OC(CC)C(O)=O
InChI:   InChI=1/C10H11FO3/c1-2-8(10(12)13)14-9-6-4-3-5-7(9)11/h3-6,8H,2H2,1H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.193 g/mol  logS: -2.25506  SlogP: 2.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162336  Sterimol/B1: 2.31287  Sterimol/B2: 2.38317  Sterimol/B3: 4.1028
  Sterimol/B4: 6.10171  Sterimol/L: 11.5404 
 
 Surface and Volume Properties
  Accessible surface: 384.716  Positive charged surface: 215.739  Negative charged surface: 168.978  Volume: 177.5
  Hydrophobic surface: 268.997  Hydrophilic surface: 115.719
 
 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


MMs00396462
ASINEX-ZINC04892622