PUBCHEM-ZINC05954824

MMsINC code: MMs03458715

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(CC)(c2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C18H22N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=82.2714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.38 g/mol
• logS: -2.20477
• SlogP: -1.7873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0994992
• Sterimol/B1: 2.39571
• Sterimol/B2: 3.209
• Sterimol/B3: 4.75526
• Sterimol/B4: 8.2298
• Sterimol/L: 14.9542

Surface and Volume Properties

• Accessible surface: 590.631
• Positive charged surface: 370.513
• Negative charged surface: 220.118
• Volume: 338.375
• Hydrophobic surface: 309.358
• Hydrophilic surface: 281.273

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1