MICROSOURCE-ZINC03873368

MMsINC code: MMs02188213

• Type: Tautomer
• Formula: C₇H₁₀O₄
• SMILES: OC(=O)CCC(=O)CC(=O)C
• InChI: InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=10.3759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.153 g/mol
• logS: 0.0978
• SlogP: 0.3994
• Reactive groups: 1

Topological Properties

• Globularity: 0.0328335
• Sterimol/B1: 2.37511
• Sterimol/B2: 2.51276
• Sterimol/B3: 3.1107
• Sterimol/B4: 3.45314
• Sterimol/L: 13.0569

Surface and Volume Properties

• Accessible surface: 352.889
• Positive charged surface: 225.326
• Negative charged surface: 127.563
• Volume: 146.75
• Hydrophobic surface: 190.946
• Hydrophilic surface: 161.943

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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