ACROSORGANICS-ZINC01683467

MMsINC code: MMs00010830

• Type: Neutral
• Formula: C₃H₆O₃
• SMILES: O(CC(O)=O)C
• InChI: InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=15.0418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.078 g/mol
• logS: 0.27098
• SlogP: -0.2826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651313
• Sterimol/B1: 2.3746
• Sterimol/B2: 2.3759
• Sterimol/B3: 2.6011
• Sterimol/B4: 3.10538
• Sterimol/L: 9.16082

Surface and Volume Properties

• Accessible surface: 249.272
• Positive charged surface: 186.266
• Negative charged surface: 63.0063
• Volume: 82
• Hydrophobic surface: 135.913
• Hydrophilic surface: 113.359

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