PUBCHEM-ZINC06031959

MMsINC code: MMs03504629

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(CC(O)=O)(CC=O)C
• InChI: InChI=1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=19.2664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.49256
• SlogP: -0.1989
• Reactive groups: 1

Topological Properties

• Globularity: 0.196095
• Sterimol/B1: 1.98338
• Sterimol/B2: 2.85446
• Sterimol/B3: 3.53659
• Sterimol/B4: 4.71888
• Sterimol/L: 10.8174

Surface and Volume Properties

• Accessible surface: 314.496
• Positive charged surface: 196.81
• Negative charged surface: 117.686
• Volume: 133
• Hydrophobic surface: 122.093
• Hydrophilic surface: 192.403

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1