PUBCHEM-ZINC02040715

MMsINC code: MMs02862810

• Type: Neutral
• Formula: C₆H₁₁FO₂
• SMILES: FCCCCCC(O)=O
• InChI: InChI=1/C6H11FO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-2.59914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.15 g/mol
• logS: -0.3973
• SlogP: 1.6009
• Reactive groups: 1

Topological Properties

• Globularity: 0.0589662
• Sterimol/B1: 2.28198
• Sterimol/B2: 2.37502
• Sterimol/B3: 2.37603
• Sterimol/B4: 3.57058
• Sterimol/L: 12.1354

Surface and Volume Properties

• Accessible surface: 323.408
• Positive charged surface: 219.248
• Negative charged surface: 104.16
• Volume: 129.375
• Hydrophobic surface: 187.683
• Hydrophilic surface: 135.725

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1