PUBCHEM-ZINC04825932

MMsINC code: MMs03176051

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: O(\C(=C/C(O)=O)\C)CC
• InChI: InChI=1/C6H10O3/c1-3-9-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+

Potential Energy
Epot(MMFF94)=22.4886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.51318
• SlogP: 1.0113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463203
• Sterimol/B1: 2.41889
• Sterimol/B2: 2.42184
• Sterimol/B3: 3.64535
• Sterimol/B4: 4.28122
• Sterimol/L: 10.4773

Surface and Volume Properties

• Accessible surface: 322.562
• Positive charged surface: 207.709
• Negative charged surface: 114.853
• Volume: 128.375
• Hydrophobic surface: 200.94
• Hydrophilic surface: 121.622

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