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PUBCHEM-ZINC02035652

 MMsINC code: MMs02861128
Type: Neutral
Formula: C6H11FO2
SMILES:   FC(CC(C)C)C(O)=O
InChI:   InChI=1/C6H11FO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.15 g/mol  logS: -1.46949  SlogP: 1.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132307  Sterimol/B1: 2.10333  Sterimol/B2: 2.57396  Sterimol/B3: 3.61324
  Sterimol/B4: 4.78602  Sterimol/L: 10.4569 
 
 Surface and Volume Properties
  Accessible surface: 315.028  Positive charged surface: 190.627  Negative charged surface: 124.401  Volume: 128.125
  Hydrophobic surface: 143.765  Hydrophilic surface: 171.263
 
 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


MMs02861129
PUBCHEM-ZINC02035652