NCID-ZINC01709914

MMsINC code: MMs02337210

• Type: Neutral
• Formula: C₄H₄O₆
• SMILES: OC(=O)C(C(O)=O)C(O)=O
• InChI: InChI=1/C4H4O6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-12.0643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.07 g/mol
• logS: 0.66546
• SlogP: -1.1436
• Reactive groups: 0

Topological Properties

• Globularity: 0.105014
• Sterimol/B1: 2.57321
• Sterimol/B2: 3.03423
• Sterimol/B3: 3.72856
• Sterimol/B4: 4.07855
• Sterimol/L: 8.8227

Surface and Volume Properties

• Accessible surface: 280.154
• Positive charged surface: 156.393
• Negative charged surface: 123.761
• Volume: 106.25
• Hydrophobic surface: 19.2652
• Hydrophilic surface: 260.8888

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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