NCID-ZINC01586415

MMsINC code: MMs02242540

• Type: Neutral
• Formula: C₅H₁₀O₄
• SMILES: O(C(C(O)C(O)=O)C)C
• InChI: InChI=1/C5H10O4/c1-3(9-2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=27.5128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.131 g/mol
• logS: 0.14631
• SlogP: -0.5332
• Reactive groups: 0

Topological Properties

• Globularity: 0.188354
• Sterimol/B1: 2.36082
• Sterimol/B2: 2.68995
• Sterimol/B3: 2.89836
• Sterimol/B4: 5.42849
• Sterimol/L: 8.75701

Surface and Volume Properties

• Accessible surface: 305.995
• Positive charged surface: 219.217
• Negative charged surface: 86.7776
• Volume: 124.125
• Hydrophobic surface: 152.33
• Hydrophilic surface: 153.665

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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