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NCID-ZINC04706366

 MMsINC code: MMs02394994
Type: Neutral
Formula: C6H9FO3
SMILES:   FC1COC(=O)CC1(O)C
InChI:   InChI=1/C6H9FO3/c1-6(9)2-5(8)10-3-4(6)7/h4,9H,2-3H2,1H3/t4-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.133 g/mol  logS: -0.47783  SlogP: 0.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340955  Sterimol/B1: 2.93048  Sterimol/B2: 3.22693  Sterimol/B3: 3.55812
  Sterimol/B4: 4.59438  Sterimol/L: 8.10351 
 
 Surface and Volume Properties
  Accessible surface: 293.02  Positive charged surface: 181.468  Negative charged surface: 111.552  Volume: 126.125
  Hydrophobic surface: 147.191  Hydrophilic surface: 145.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.