NCID-ZINC01701813

MMsINC code: MMs02331263

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: O(C(=O)CC(=O)CC(O)=O)C
• InChI: InChI=1/C6H8O5/c1-11-6(10)3-4(7)2-5(8)9/h2-3H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=18.7976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: -0.08974
• SlogP: -0.4067
• Reactive groups: 1

Topological Properties

• Globularity: 0.0282165
• Sterimol/B1: 2.37483
• Sterimol/B2: 2.37549
• Sterimol/B3: 3.09639
• Sterimol/B4: 3.28258
• Sterimol/L: 12.8791

Surface and Volume Properties

• Accessible surface: 343.744
• Positive charged surface: 238.712
• Negative charged surface: 105.032
• Volume: 136
• Hydrophobic surface: 177.37
• Hydrophilic surface: 166.374

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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