NCID-ZINC01708502

MMsINC code: MMs02336317

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O=C(C(=O)C)CCCCC(=O)[O-]
• InChI: InChI=1/C8H12O4/c1-6(9)7(10)4-2-3-5-8(11)12/h2-5H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=15.0807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.68427
• SlogP: -0.5452
• Reactive groups: 1

Topological Properties

• Globularity: 0.0343473
• Sterimol/B1: 2.38308
• Sterimol/B2: 2.38355
• Sterimol/B3: 2.98494
• Sterimol/B4: 3.75336
• Sterimol/L: 14.0898

Surface and Volume Properties

• Accessible surface: 386.144
• Positive charged surface: 224.495
• Negative charged surface: 161.648
• Volume: 161.25
• Hydrophobic surface: 210.931
• Hydrophilic surface: 175.213

Pharmacophoric Properties

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