NCID-ZINC01628113

MMsINC code: MMs02273951

• Type: Neutral
• Formula: C₇H₈O₈
• SMILES: OC(=O)C(CC(C(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C7H8O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15)

Potential Energy
Epot(MMFF94)=-6.7303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.133 g/mol
• logS: 0.71137
• SlogP: -1.0527
• Reactive groups: 0

Topological Properties

• Globularity: 0.226201
• Sterimol/B1: 2.92876
• Sterimol/B2: 3.75491
• Sterimol/B3: 3.75663
• Sterimol/B4: 4.29705
• Sterimol/L: 11.3035

Surface and Volume Properties

• Accessible surface: 379.192
• Positive charged surface: 214.516
• Negative charged surface: 164.676
• Volume: 162
• Hydrophobic surface: 35.8163
• Hydrophilic surface: 343.3757

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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