ASINEX-ZINC02555557

MMsINC code: MMs00274737

• Type: Ionized
• Formula: C₆H₇O₃-
• SMILES: OC(C#CC(=O)[O-])(C)C
• InChI: InChI=1/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=11.8938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.119 g/mol
• logS: -1.22695
• SlogP: -1.48939
• Reactive groups: 0

Topological Properties

• Globularity: 0.144968
• Sterimol/B1: 2.38907
• Sterimol/B2: 2.54159
• Sterimol/B3: 3.81423
• Sterimol/B4: 4.90599
• Sterimol/L: 9.62488

Surface and Volume Properties

• Accessible surface: 313.241
• Positive charged surface: 153.897
• Negative charged surface: 159.344
• Volume: 120.375
• Hydrophobic surface: 108.238
• Hydrophilic surface: 205.003

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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