NCID-ZINC04715357

MMsINC code: MMs02396352

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₁₁
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNC(CO)(CO)CO)C2=O
• InChI: InChI=1/C27H35N3O11/c1-25(40)12-5-4-6-15(34)16(12)20(35)17-13(25)7-14-19(30(2)3)21(36)18(23(38)27(14,41)22(17)37)24(39)28-11-29-26(8-31,9-32)10-33/h4-6,13-14,17-19,29,31-34,40-41H,7-11H2,1-3H3,(H,28,39)/t13-,14-,17-,18-,19-,25-,27-/m0/s1

Potential Energy
Epot(MMFF94)=165.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.587 g/mol
• logS: -1.46677
• SlogP: -3.2628
• Reactive groups: 0

Topological Properties

• Globularity: 0.077092
• Sterimol/B1: 3.02418
• Sterimol/B2: 3.04628
• Sterimol/B3: 6.11999
• Sterimol/B4: 6.98194
• Sterimol/L: 20.6558

Surface and Volume Properties

• Accessible surface: 752.051
• Positive charged surface: 526.62
• Negative charged surface: 225.432
• Volume: 496.875
• Hydrophobic surface: 388.177
• Hydrophilic surface: 363.874

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0