ACROSORGANICS-ZINC02146608

MMsINC code: MMs00012927

• Type: Neutral
• Formula: C₄H₆O₄
• SMILES: O(C(=O)CC(O)=O)C
• InChI: InChI=1/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=4.68162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.088 g/mol
• logS: 0.12353
• SlogP: -0.3659
• Reactive groups: 1

Topological Properties

• Globularity: 0.0412085
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.3754
• Sterimol/B3: 2.91613
• Sterimol/B4: 3.12395
• Sterimol/L: 10.4342

Surface and Volume Properties

• Accessible surface: 281.557
• Positive charged surface: 197.819
• Negative charged surface: 83.7383
• Volume: 102
• Hydrophobic surface: 141.011
• Hydrophilic surface: 140.546

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