NCID-ZINC01708502

MMsINC code: MMs02336316

• Type: Neutral
• Formula: C₈H₁₂O₄
• SMILES: OC(=O)CCCCC(=O)C(=O)C
• InChI: InChI=1/C8H12O4/c1-6(9)7(10)4-2-3-5-8(11)12/h2-5H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=11.4748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.18 g/mol
• logS: -0.42382
• SlogP: 0.7895
• Reactive groups: 1

Topological Properties

• Globularity: 0.0299099
• Sterimol/B1: 2.37556
• Sterimol/B2: 2.51205
• Sterimol/B3: 2.89792
• Sterimol/B4: 3.73063
• Sterimol/L: 14.3845

Surface and Volume Properties

• Accessible surface: 387.983
• Positive charged surface: 248.595
• Negative charged surface: 139.388
• Volume: 163.25
• Hydrophobic surface: 215.96
• Hydrophilic surface: 172.023

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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