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NCID-ZINC01736846

 MMsINC code: MMs02358111
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5867 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: 0.126047  Sterimol/B1: 2.20372  Sterimol/B2: 2.95114  Sterimol/B3: 3.13639
  Sterimol/B4: 4.84439  Sterimol/L: 10.4941 
 
 Surface and Volume Properties
  Accessible surface: 312.05  Positive charged surface: 198.056  Negative charged surface: 113.993  Volume: 128
  Hydrophobic surface: 150.661  Hydrophilic surface: 161.389
 
 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


MMs02358112
NCID-ZINC01736846