PUBCHEM-ZINC05669507

MMsINC code: MMs03341256

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: O(C(=O)C(CC(O)=O)=C)C
• InChI: InChI=1/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=11.7462 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.38229
• SlogP: 0.1903
• Reactive groups: 0

Topological Properties

• Globularity: 0.11926
• Sterimol/B1: 2.94578
• Sterimol/B2: 3.05253
• Sterimol/B3: 3.25265
• Sterimol/B4: 5.18265
• Sterimol/L: 9.4374

Surface and Volume Properties

• Accessible surface: 327.464
• Positive charged surface: 219.314
• Negative charged surface: 108.15
• Volume: 130.25
• Hydrophobic surface: 167.954
• Hydrophilic surface: 159.51

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