NCID-ZINC01721252

MMsINC code: MMs02346101

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O=C(\C(=C(\O)/C)\CCC(=O)[O-])C
• InChI: InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h9H,3-4H2,1-2H3,(H,11,12)/p-1/b7-5-

Potential Energy
Epot(MMFF94)=6.57065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.14623
• SlogP: -0.0625
• Reactive groups: 1

Topological Properties

• Globularity: 0.158736
• Sterimol/B1: 1.969
• Sterimol/B2: 2.75946
• Sterimol/B3: 3.0628
• Sterimol/B4: 7.19636
• Sterimol/L: 10.322

Surface and Volume Properties

• Accessible surface: 356.69
• Positive charged surface: 181.056
• Negative charged surface: 175.634
• Volume: 159.125
• Hydrophobic surface: 193.741
• Hydrophilic surface: 162.949

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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