PUBCHEM-ZINC03650912

MMsINC code: MMs03033984

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=11.1994 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: 0.0817404
• Sterimol/B1: 2.3227
• Sterimol/B2: 2.51707
• Sterimol/B3: 3.40711
• Sterimol/B4: 4.31549
• Sterimol/L: 11.4453

Surface and Volume Properties

• Accessible surface: 335.335
• Positive charged surface: 213.262
• Negative charged surface: 122.073
• Volume: 136.125
• Hydrophobic surface: 133.508
• Hydrophilic surface: 201.827

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