MDPI-ZINC03846439

MMsINC code: MMs02179916

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: OC(CCCCC)C(=O)[O-]
• InChI: InChI=1/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=18.0732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -1.71893
• SlogP: -0.3225
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689034
• Sterimol/B1: 2.56327
• Sterimol/B2: 3.08327
• Sterimol/B3: 3.38595
• Sterimol/B4: 3.48734
• Sterimol/L: 12.5752

Surface and Volume Properties

• Accessible surface: 353.433
• Positive charged surface: 234.493
• Negative charged surface: 118.939
• Volume: 148
• Hydrophobic surface: 212.176
• Hydrophilic surface: 141.257

Pharmacophoric Properties

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