NCID-ZINC04714876

MMsINC code: MMs02395797

• Type: Neutral
• Formula: C₂₂H₂₆N₃O₉+
• SMILES: OC12C(C([N+](N)(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C22H25N3O9/c1-21(33)7-5-4-6-8(26)9(7)15(27)10-12(21)17(29)13-14(25(2,3)24)16(28)11(20(23)32)19(31)22(13,34)18(10)30/h4-6,10-14,17,29,33-34H,24H2,1-3H3,(H2-,23,26,27,32)/p+1/t10-,11+,12+,13+,14-,17+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=236.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.462 g/mol
• logS: -2.25917
• SlogP: -2.7972
• Reactive groups: 0

Topological Properties

• Globularity: 0.125236
• Sterimol/B1: 1.969
• Sterimol/B2: 4.04648
• Sterimol/B3: 5.96724
• Sterimol/B4: 6.29871
• Sterimol/L: 14.9957

Surface and Volume Properties

• Accessible surface: 604.532
• Positive charged surface: 396.1
• Negative charged surface: 208.432
• Volume: 396.375
• Hydrophobic surface: 248.782
• Hydrophilic surface: 355.75

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0