NCID-ZINC01529657

MMsINC code: MMs02218767

• Type: Neutral
• Formula: C₄H₄O₆
• SMILES: OC(C(=O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=21.0407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.07 g/mol
• logS: 0.28897
• SlogP: -1.9144
• Reactive groups: 0

Topological Properties

• Globularity: 0.1337
• Sterimol/B1: 2.52834
• Sterimol/B2: 2.94444
• Sterimol/B3: 3.25254
• Sterimol/B4: 4.40682
• Sterimol/L: 9.216

Surface and Volume Properties

• Accessible surface: 283.581
• Positive charged surface: 145.636
• Negative charged surface: 137.945
• Volume: 105.625
• Hydrophobic surface: 16.3103
• Hydrophilic surface: 267.2707

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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