PUBCHEM-ZINC03650910

MMsINC code: MMs03033982

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(C(=O)CCC(O)=O)C
• InChI: InChI=1/C6H10O4/c1-4(7)5(8)2-3-6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=11.1601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.19376
• SlogP: -0.1989
• Reactive groups: 1

Topological Properties

• Globularity: 0.0783951
• Sterimol/B1: 2.30617
• Sterimol/B2: 2.52976
• Sterimol/B3: 3.39357
• Sterimol/B4: 4.39577
• Sterimol/L: 11.4654

Surface and Volume Properties

• Accessible surface: 333.374
• Positive charged surface: 210.413
• Negative charged surface: 122.96
• Volume: 135.125
• Hydrophobic surface: 131.653
• Hydrophilic surface: 201.721

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