NCID-ZINC01736879

MMsINC code: MMs02358133

• Type: Neutral
• Formula: C₆H₁₁FO₂
• SMILES: FC(C(CC)C)C(O)=O
• InChI: InChI=1/C6H11FO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=25.6737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.15 g/mol
• logS: -1.15604
• SlogP: 1.8751
• Reactive groups: 0

Topological Properties

• Globularity: 0.150368
• Sterimol/B1: 2.55963
• Sterimol/B2: 3.111
• Sterimol/B3: 3.65085
• Sterimol/B4: 3.77345
• Sterimol/L: 10.4565

Surface and Volume Properties

• Accessible surface: 305.892
• Positive charged surface: 190.123
• Negative charged surface: 115.769
• Volume: 127.25
• Hydrophobic surface: 147.028
• Hydrophilic surface: 158.864

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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