NCID-ZINC01719143

MMsINC code: MMs02344338

• Type: Neutral
• Formula: C₈H₁₄O₃
• SMILES: OC(=O)CCC(=O)CCCC
• InChI: InChI=1/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=-3.95472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.197 g/mol
• logS: -0.92114
• SlogP: 1.6105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0343794
• Sterimol/B1: 2.37521
• Sterimol/B2: 2.37589
• Sterimol/B3: 2.7553
• Sterimol/B4: 3.45298
• Sterimol/L: 14.4362

Surface and Volume Properties

• Accessible surface: 382.615
• Positive charged surface: 270.837
• Negative charged surface: 111.778
• Volume: 162.125
• Hydrophobic surface: 232.562
• Hydrophilic surface: 150.053

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