NCID-ZINC04715352

MMsINC code: MMs02396327

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₉
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)NCNCCCO)C2=O
• InChI: InChI=1/C26H33N3O9/c1-25(37)12-6-4-7-15(31)16(12)20(32)17-13(25)10-14-19(29(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)28-11-27-8-5-9-30/h4,6-7,13-14,17,19,27,30-31,33,37-38H,5,8-11H2,1-3H3,(H,28,36)/t13-,14-,17+,19-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=131.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.562 g/mol
• logS: -2.17528
• SlogP: -0.9693
• Reactive groups: 1

Topological Properties

• Globularity: 0.111434
• Sterimol/B1: 3.1733
• Sterimol/B2: 5.29154
• Sterimol/B3: 6.17496
• Sterimol/B4: 6.55086
• Sterimol/L: 20.1474

Surface and Volume Properties

• Accessible surface: 776.005
• Positive charged surface: 556.248
• Negative charged surface: 219.757
• Volume: 470.75
• Hydrophobic surface: 452.602
• Hydrophilic surface: 323.403

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• 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