ALFAAESAR-ZINC02037830

MMsINC code: MMs00022455

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C(C(CC)C(=O)[O-])C
• InChI: InChI=1/C6H10O3/c1-3-5(4(2)7)6(8)9/h5H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-0.0405628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.78445
• SlogP: -0.6485
• Reactive groups: 0

Topological Properties

• Globularity: 0.173216
• Sterimol/B1: 2.57657
• Sterimol/B2: 2.78738
• Sterimol/B3: 3.25261
• Sterimol/B4: 4.60589
• Sterimol/L: 9.17249

Surface and Volume Properties

• Accessible surface: 303.872
• Positive charged surface: 165.845
• Negative charged surface: 138.027
• Volume: 125.375
• Hydrophobic surface: 175.643
• Hydrophilic surface: 128.229

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