ALFAAESAR-ZINC02040502

MMsINC code: MMs00022503

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

Potential Energy
Epot(MMFF94)=18.9772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.077 g/mol
• logS: 0.8187
• SlogP: -1.5758
• Reactive groups: 0

Topological Properties

• Globularity: 0.157335
• Sterimol/B1: 2.52777
• Sterimol/B2: 2.53728
• Sterimol/B3: 3.31999
• Sterimol/B4: 4.00496
• Sterimol/L: 8.43844

Surface and Volume Properties

• Accessible surface: 257.251
• Positive charged surface: 167.267
• Negative charged surface: 89.9837
• Volume: 86.125
• Hydrophobic surface: 61.2677
• Hydrophilic surface: 195.9833

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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