NCID-ZINC01706619

MMsINC code: MMs02335078

• Type: Ionized
• Formula: C₃H₃O₄-
• SMILES: O(C(=O)C(=O)[O-])C
• InChI: InChI=1/C3H4O4/c1-7-3(6)2(4)5/h1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=52.3183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.053 g/mol
• logS: -0.255
• SlogP: -2.0907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485589
• Sterimol/B1: 2.38522
• Sterimol/B2: 2.38578
• Sterimol/B3: 3.19244
• Sterimol/B4: 3.44601
• Sterimol/L: 8.63314

Surface and Volume Properties

• Accessible surface: 242.185
• Positive charged surface: 131.314
• Negative charged surface: 110.872
• Volume: 81.5
• Hydrophobic surface: 91.6489
• Hydrophilic surface: 150.5361

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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