NCID-ZINC01720457

MMsINC code: MMs02345470

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: O(C(=O)C(C(O)=O)C)C
• InChI: InChI=1/C5H8O4/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=7.9859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.07824
• SlogP: -0.1199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805078
• Sterimol/B1: 2.2153
• Sterimol/B2: 2.56272
• Sterimol/B3: 3.27799
• Sterimol/B4: 5.10837
• Sterimol/L: 10.2892

Surface and Volume Properties

• Accessible surface: 301.917
• Positive charged surface: 215.748
• Negative charged surface: 86.1694
• Volume: 117.125
• Hydrophobic surface: 163.147
• Hydrophilic surface: 138.77

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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