PUBCHEM-ZINC01529896

MMsINC code: MMs02813135

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(C(=O)C(O)=O)(CC)C
• InChI: InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=42.2736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.57138
• SlogP: -0.1989
• Reactive groups: 0

Topological Properties

• Globularity: 0.188119
• Sterimol/B1: 2.96415
• Sterimol/B2: 3.08516
• Sterimol/B3: 3.59924
• Sterimol/B4: 3.97541
• Sterimol/L: 10.6296

Surface and Volume Properties

• Accessible surface: 314.317
• Positive charged surface: 187.125
• Negative charged surface: 127.192
• Volume: 133.625
• Hydrophobic surface: 119.46
• Hydrophilic surface: 194.857

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