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NCID-ZINC01736843

 MMsINC code: MMs02358107
Type: Neutral
Formula: C5H9FO2
SMILES:   FC(C(C)C)C(O)=O
InChI:   InChI=1/C5H9FO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.123 g/mol  logS: -0.64082  SlogP: 1.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165951  Sterimol/B1: 2.0408  Sterimol/B2: 3.01679  Sterimol/B3: 3.17953
  Sterimol/B4: 4.74154  Sterimol/L: 9.24831 
 
 Surface and Volume Properties
  Accessible surface: 281.765  Positive charged surface: 171.258  Negative charged surface: 110.507  Volume: 112.375
  Hydrophobic surface: 123.678  Hydrophilic surface: 158.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02358108
NCID-ZINC01736843