PUBCHEM-ZINC05854995

MMsINC code: MMs03419104

• Type: Neutral
• Formula: C₆H₈O₃
• SMILES: O=C(C(C(=O)C)C=O)C
• InChI: InChI=1/C6H8O3/c1-4(8)6(3-7)5(2)9/h3,6H,1-2H3

Potential Energy
Epot(MMFF94)=9.80901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.127 g/mol
• logS: -0.05699
• SlogP: -0.0205
• Reactive groups: 1

Topological Properties

• Globularity: 0.191553
• Sterimol/B1: 2.44178
• Sterimol/B2: 2.50979
• Sterimol/B3: 3.62672
• Sterimol/B4: 4.71661
• Sterimol/L: 9.5551

Surface and Volume Properties

• Accessible surface: 302.376
• Positive charged surface: 170.537
• Negative charged surface: 131.839
• Volume: 121.375
• Hydrophobic surface: 189.017
• Hydrophilic surface: 113.359

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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