ALFAAESAR-ZINC02040502

MMsINC code: MMs00022504

• Type: Ionized
• Formula: C₃H₅O₄-
• SMILES: OC(C(=O)[O-])CO
• InChI: InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=17.7473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.069 g/mol
• logS: 0.55825
• SlogP: -2.9105
• Reactive groups: 0

Topological Properties

• Globularity: 0.206536
• Sterimol/B1: 2.56876
• Sterimol/B2: 2.90987
• Sterimol/B3: 3.22611
• Sterimol/B4: 3.8941
• Sterimol/L: 8.04025

Surface and Volume Properties

• Accessible surface: 240.019
• Positive charged surface: 129.419
• Negative charged surface: 110.6
• Volume: 83
• Hydrophobic surface: 74.8285
• Hydrophilic surface: 165.1905

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