MDPI-ZINC03846439

MMsINC code: MMs02179915

• Type: Neutral
• Formula: C₇H₁₄O₃
• 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)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=9.41758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -1.45848
• SlogP: 1.0122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729449
• Sterimol/B1: 2.5715
• Sterimol/B2: 2.88402
• Sterimol/B3: 3.20298
• Sterimol/B4: 3.98918
• Sterimol/L: 12.3969

Surface and Volume Properties

• Accessible surface: 359.322
• Positive charged surface: 252.789
• Negative charged surface: 106.533
• Volume: 151
• Hydrophobic surface: 198.117
• Hydrophilic surface: 161.205

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