MDPI-ZINC03846436

MMsINC code: MMs02179909

• Type: Neutral
• Formula: C₇H₁₄O₃
• 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)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=-0.564507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.51173
• SlogP: 1.0122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701228
• Sterimol/B1: 2.78823
• Sterimol/B2: 2.8537
• Sterimol/B3: 2.89298
• Sterimol/B4: 3.85338
• Sterimol/L: 13.1277

Surface and Volume Properties

• Accessible surface: 359.705
• Positive charged surface: 257.571
• Negative charged surface: 102.133
• Volume: 150
• Hydrophobic surface: 200.978
• Hydrophilic surface: 158.727

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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