ACROSORGANICS-ZINC01866957

MMsINC code: MMs00012164

• Type: Neutral
• Formula: C₄H₈O₃
• SMILES: O(CC(O)=O)CC
• InChI: InChI=1/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=12.9588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.105 g/mol
• logS: -0.05623
• SlogP: 0.1075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594838
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.37528
• Sterimol/B3: 2.85617
• Sterimol/B4: 3.10323
• Sterimol/L: 10.4972

Surface and Volume Properties

• Accessible surface: 287.113
• Positive charged surface: 202.59
• Negative charged surface: 84.5225
• Volume: 99.5
• Hydrophobic surface: 148.631
• Hydrophilic surface: 138.482

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