APOLLO-ZINC01529517

MMsINC code: MMs00049429

• Type: Ionized
• Formula: C₁₀H₁₉O₃-
• SMILES: OCCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=3.83015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.259 g/mol
• logS: -2.1924
• SlogP: 0.8494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0291242
• Sterimol/B1: 2.18899
• Sterimol/B2: 2.45491
• Sterimol/B3: 2.49405
• Sterimol/B4: 3.84203
• Sterimol/L: 17.1862

Surface and Volume Properties

• Accessible surface: 451.71
• Positive charged surface: 328.828
• Negative charged surface: 122.882
• Volume: 200
• Hydrophobic surface: 304.143
• Hydrophilic surface: 147.567

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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