ACROSORGANICS-ZINC01673419

MMsINC code: MMs00010579

• Type: Neutral
• Formula: C₄H₈O₃
• SMILES: OC(C(O)=O)(C)C
• InChI: InChI=1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

Potential Energy
Epot(MMFF94)=21.3328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.105 g/mol
• logS: -0.03826
• SlogP: -0.1581
• Reactive groups: 0

Topological Properties

• Globularity: 0.466126
• Sterimol/B1: 2.37495
• Sterimol/B2: 2.45345
• Sterimol/B3: 3.85507
• Sterimol/B4: 4.87429
• Sterimol/L: 7.54468

Surface and Volume Properties

• Accessible surface: 264.615
• Positive charged surface: 163.268
• Negative charged surface: 101.347
• Volume: 97.375
• Hydrophobic surface: 98.0498
• Hydrophilic surface: 166.5652

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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