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ASINEX-ZINC06678582

 MMsINC code: MMs00442785
Type: Neutral
Formula: C10H11FO3
SMILES:   Fc1cc(OCCCC(O)=O)ccc1
InChI:   InChI=1/C10H11FO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.193 g/mol  logS: -1.80977  SlogP: 2.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166676  Sterimol/B1: 2.37439  Sterimol/B2: 2.37687  Sterimol/B3: 2.98293
  Sterimol/B4: 5.09339  Sterimol/L: 14.5295 
 
 Surface and Volume Properties
  Accessible surface: 408.779  Positive charged surface: 234.702  Negative charged surface: 174.076  Volume: 180
  Hydrophobic surface: 303.685  Hydrophilic surface: 105.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00442786
ASINEX-ZINC06678582