ACROSORGANICS-ZINC01532540

MMsINC code: MMs00009030

• Type: Neutral
• Formula: C₄H₆O₃
• SMILES: OC(=O)C(=O)CC
• InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=15.9759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.089 g/mol
• logS: -0.12686
• SlogP: 0.0501
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601302
• Sterimol/B1: 2.37462
• Sterimol/B2: 2.37586
• Sterimol/B3: 3.0869
• Sterimol/B4: 3.32971
• Sterimol/L: 9.43533

Surface and Volume Properties

• Accessible surface: 261.271
• Positive charged surface: 156.987
• Negative charged surface: 104.284
• Volume: 90.875
• Hydrophobic surface: 99.3272
• Hydrophilic surface: 161.9438

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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