MICROSOURCE-ZINC03873368

MMsINC code: MMs02188216

• Type: Tautomer
• Formula: C₇H₁₀O₄
• SMILES: OC(=O)CC/C(/O)=C\C(=O)C
• InChI: InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h4,9H,2-3H2,1H3,(H,10,11)/b6-4+

Potential Energy
Epot(MMFF94)=24.3984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.153 g/mol
• logS: 0.13117
• SlogP: 0.8821
• Reactive groups: 1

Topological Properties

• Globularity: 0.0938056
• Sterimol/B1: 2.34834
• Sterimol/B2: 2.69643
• Sterimol/B3: 3.0252
• Sterimol/B4: 5.73438
• Sterimol/L: 10.8369

Surface and Volume Properties

• Accessible surface: 340.191
• Positive charged surface: 202.105
• Negative charged surface: 138.087
• Volume: 146.75
• Hydrophobic surface: 179.518
• Hydrophilic surface: 160.673

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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