NCID-ZINC01747132

MMsINC code: MMs02361069

• Type: Neutral
• Formula: C₁₂H₁₈O₈
• SMILES: OC(=O)C(CCC(CC)(C(O)=O)C(O)=O)(CC)C(O)=O
• InChI: InChI=1/C12H18O8/c1-3-11(7(13)14,8(15)16)5-6-12(4-2,9(17)18)10(19)20/h3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

Potential Energy
Epot(MMFF94)=20.6163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.268 g/mol
• logS: -0.92438
• SlogP: 0.8978
• Reactive groups: 0

Topological Properties

• Globularity: 0.213291
• Sterimol/B1: 2.89941
• Sterimol/B2: 3.57351
• Sterimol/B3: 4.17258
• Sterimol/B4: 6.97857
• Sterimol/L: 12.2942

Surface and Volume Properties

• Accessible surface: 464.54
• Positive charged surface: 262.283
• Negative charged surface: 202.256
• Volume: 248.375
• Hydrophobic surface: 131.514
• Hydrophilic surface: 333.026

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