PUBCHEM-ZINC01845538

MMsINC code: MMs02823800

• Type: Neutral
• Formula: C₈H₁₄O₃
• SMILES: OC(=O)CCCCCCC=O
• InChI: InChI=1/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11)

Potential Energy
Epot(MMFF94)=-1.02448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.197 g/mol
• logS: -0.81675
• SlogP: 1.6105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0422519
• Sterimol/B1: 2.44289
• Sterimol/B2: 2.62483
• Sterimol/B3: 2.72994
• Sterimol/B4: 3.21972
• Sterimol/L: 14.6023

Surface and Volume Properties

• Accessible surface: 382.555
• Positive charged surface: 268.533
• Negative charged surface: 114.022
• Volume: 162.75
• Hydrophobic surface: 221.022
• Hydrophilic surface: 161.533

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