ACROSORGANICS-ZINC01532521

MMsINC code: MMs00009020

• Type: Neutral
• Formula: C₄H₄O₅
• SMILES: OC(=O)C(=O)CC(O)=O
• InChI: InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=14.5792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.071 g/mol
• logS: 0.20451
• SlogP: -0.8852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0242219
• Sterimol/B1: 2.37474
• Sterimol/B2: 2.37537
• Sterimol/B3: 2.54303
• Sterimol/B4: 3.88252
• Sterimol/L: 10.3677

Surface and Volume Properties

• Accessible surface: 273.803
• Positive charged surface: 147.239
• Negative charged surface: 126.564
• Volume: 98.375
• Hydrophobic surface: 41.359
• Hydrophilic surface: 232.444

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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