NCID-ZINC01602328

MMsINC code: MMs02255195

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(=O)CCCC(O)=O)CCC
• InChI: InChI=1/C8H14O4/c1-2-6-12-8(11)5-3-4-7(9)10/h2-6H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=-0.284948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.48914
• SlogP: 1.1945
• Reactive groups: 1

Topological Properties

• Globularity: 0.0263495
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.376
• Sterimol/B3: 3.03444
• Sterimol/B4: 3.10119
• Sterimol/L: 15.4759

Surface and Volume Properties

• Accessible surface: 408.124
• Positive charged surface: 288.408
• Negative charged surface: 119.716
• Volume: 169.875
• Hydrophobic surface: 245.003
• Hydrophilic surface: 163.121

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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