MDPI-ZINC03846436

MMsINC code: MMs02179910

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: OC(CCC(=O)[O-])CCC
• InChI: InChI=1/C7H14O3/c1-2-3-6(8)4-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=7.83119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.77218
• SlogP: -0.3225
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640929
• Sterimol/B1: 2.61773
• Sterimol/B2: 2.71402
• Sterimol/B3: 3.06687
• Sterimol/B4: 3.95333
• Sterimol/L: 12.8632

Surface and Volume Properties

• Accessible surface: 353.124
• Positive charged surface: 233.215
• Negative charged surface: 119.909
• Volume: 150.875
• Hydrophobic surface: 198.171
• Hydrophilic surface: 154.953

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