DSC-ZINC02559503

MMsINC code: MMs01221728

• Type: Ionized
• Formula: C₄H₇O₄-
• SMILES: OC(CCO)C(=O)[O-]
• InChI: InChI=1/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=18.7337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.096 g/mol
• logS: 0.35648
• SlogP: -2.5204
• Reactive groups: 0

Topological Properties

• Globularity: 0.166415
• Sterimol/B1: 2.57457
• Sterimol/B2: 3.03636
• Sterimol/B3: 3.13159
• Sterimol/B4: 3.76604
• Sterimol/L: 9.34722

Surface and Volume Properties

• Accessible surface: 271.942
• Positive charged surface: 160.301
• Negative charged surface: 111.641
• Volume: 101
• Hydrophobic surface: 100.67
• Hydrophilic surface: 171.272

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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