NCID-ZINC04715366

MMsINC code: MMs02396398

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₁₀
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)NCNCCC(O)=O)C2=O
• InChI: InChI=1/C26H31N3O10/c1-25(38)11-5-4-6-14(30)16(11)20(33)17-12(25)9-13-19(29(2)3)21(34)18(23(36)26(13,39)22(17)35)24(37)28-10-27-8-7-15(31)32/h4-6,12-13,17,19,27,30,34,38-39H,7-10H2,1-3H3,(H,28,37)(H,31,32)/t12-,13-,17-,19-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=132.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.545 g/mol
• logS: -2.05381
• SlogP: -0.877
• Reactive groups: 1

Topological Properties

• Globularity: 0.0502544
• Sterimol/B1: 2.02377
• Sterimol/B2: 4.78993
• Sterimol/B3: 6.07514
• Sterimol/B4: 6.4468
• Sterimol/L: 22.5667

Surface and Volume Properties

• Accessible surface: 779.627
• Positive charged surface: 532.368
• Negative charged surface: 247.259
• Volume: 471.875
• Hydrophobic surface: 401.098
• Hydrophilic surface: 378.529

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0