ACROSORGANICS-ZINC01532517

MMsINC code: MMs00009015

• Type: Neutral
• Formula: C₃H₄O₃
• SMILES: OC(=O)C(=O)C
• InChI: InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=16.6241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.062 g/mol
• logS: 0.07491
• SlogP: -0.34
• Reactive groups: 0

Topological Properties

• Globularity: 0.053609
• Sterimol/B1: 1.99971
• Sterimol/B2: 2.51207
• Sterimol/B3: 3.0021
• Sterimol/B4: 3.68182
• Sterimol/L: 8.11371

Surface and Volume Properties

• Accessible surface: 231.907
• Positive charged surface: 123.91
• Negative charged surface: 107.997
• Volume: 74.25
• Hydrophobic surface: 83.3881
• Hydrophilic surface: 148.5189

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