NCID-ZINC05567554

MMsINC code: MMs02476124

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₈
• SMILES: O1CC(O)C(O)C(O)C1(O)CNC(Cc1c2cc(O)ccc2[nH]c1)C(O)=O
• InChI: InChI=1/C17H22N2O8/c20-9-1-2-11-10(4-9)8(5-18-11)3-12(16(24)25)19-7-17(26)15(23)14(22)13(21)6-27-17/h1-2,4-5,12-15,18-23,26H,3,6-7H2,(H,24,25)/t12-,13+,14+,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=117.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.369 g/mol
• logS: -0.64792
• SlogP: -1.73973
• Reactive groups: 0

Topological Properties

• Globularity: 0.18925
• Sterimol/B1: 2.54299
• Sterimol/B2: 3.59674
• Sterimol/B3: 5.08778
• Sterimol/B4: 10.3938
• Sterimol/L: 13.4974

Surface and Volume Properties

• Accessible surface: 574.339
• Positive charged surface: 391.31
• Negative charged surface: 180.261
• Volume: 331.75
• Hydrophobic surface: 273.114
• Hydrophilic surface: 301.225

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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