NCID-ZINC05766996

MMsINC code: MMs02497091

• Type: Neutral
• Formula: C₂₆H₂₅N₃O₁₁
• SMILES: O1C(CN=[N+]=[N-])C(O)C(O)C1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C26H25N3O11/c1-9(30)26(37)6-11-16(13(7-26)39-25-24(36)21(33)14(40-25)8-28-29-27)23(35)18-17(20(11)32)19(31)10-4-3-5-12(38-2)15(10)22(18)34/h3-5,13-14,21,24-25,32-33,35-37H,6-8H2,1-2H3/t13-,14+,21-,24-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=199.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.496 g/mol
• logS: -3.78274
• SlogP: 1.05827
• Reactive groups: 1

Topological Properties

• Globularity: 0.0997395
• Sterimol/B1: 2.08242
• Sterimol/B2: 4.89689
• Sterimol/B3: 5.51297
• Sterimol/B4: 11.7556
• Sterimol/L: 15.9458

Surface and Volume Properties

• Accessible surface: 780.057
• Positive charged surface: 495.854
• Negative charged surface: 284.203
• Volume: 461.875
• Hydrophobic surface: 438.348
• Hydrophilic surface: 341.709

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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