PUBCHEM-ZINC05113113

MMsINC code: MMs03201471

• Type: Neutral
• Formula: C₉H₁₇FO₂
• SMILES: FCCCCCCCCC(O)=O
• InChI: InChI=1/C9H17FO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)

Potential Energy
Epot(MMFF94)=-2.98785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.231 g/mol
• logS: -1.94296
• SlogP: 2.7712
• Reactive groups: 1

Topological Properties

• Globularity: 0.033457
• Sterimol/B1: 2.37498
• Sterimol/B2: 2.37602
• Sterimol/B3: 2.91239
• Sterimol/B4: 3.01655
• Sterimol/L: 15.9022

Surface and Volume Properties

• Accessible surface: 417.005
• Positive charged surface: 300.612
• Negative charged surface: 116.393
• Volume: 180.5
• Hydrophobic surface: 279.65
• Hydrophilic surface: 137.355

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