APOLLO-ZINC01728092

MMsINC code: MMs00049907

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

Potential Energy
Epot(MMFF94)=9.64961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.38229
• SlogP: 0.1903
• Reactive groups: 1

Topological Properties

• Globularity: 0.119248
• Sterimol/B1: 2.56763
• Sterimol/B2: 3.4846
• Sterimol/B3: 3.99924
• Sterimol/B4: 4.10887
• Sterimol/L: 10.6301

Surface and Volume Properties

• Accessible surface: 331.003
• Positive charged surface: 221.31
• Negative charged surface: 109.694
• Volume: 132.25
• Hydrophobic surface: 168.801
• Hydrophilic surface: 162.202

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