NCID-ZINC05664865

MMsINC code: MMs02485418

• Type: Ionized
• Formula: C₆H₇O₄-
• SMILES: O1CCC(C(=O)[O-])(C)C1=O
• InChI: InChI=1/C6H8O4/c1-6(4(7)8)2-3-10-5(6)9/h2-3H2,1H3,(H,7,8)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=4.59147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.118 g/mol
• logS: -0.56386
• SlogP: -1.3105
• Reactive groups: 0

Topological Properties

• Globularity: 0.454509
• Sterimol/B1: 2.25123
• Sterimol/B2: 3.13168
• Sterimol/B3: 4.30736
• Sterimol/B4: 5.52229
• Sterimol/L: 8.74811

Surface and Volume Properties

• Accessible surface: 287.791
• Positive charged surface: 155.675
• Negative charged surface: 132.116
• Volume: 121.5
• Hydrophobic surface: 136.807
• Hydrophilic surface: 150.984

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1