NCID-ZINC04715356

MMsINC code: MMs02396347

• 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/h4-6,13-14,17,19,29,31-34,36,40-41H,7-11H2,1-3H3,(H,28,39)/t13-,14-,17+,19-,25+,27+/m0/s1

Potential Energy
Epot(MMFF94)=182.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.587 g/mol
• logS: -1.56843
• SlogP: -2.636
• Reactive groups: 1

Topological Properties

• Globularity: 0.101341
• Sterimol/B1: 2.3203
• Sterimol/B2: 2.75824
• Sterimol/B3: 7.31011
• Sterimol/B4: 8.33853
• Sterimol/L: 20.6948

Surface and Volume Properties

• Accessible surface: 784.29
• Positive charged surface: 563.871
• Negative charged surface: 220.419
• Volume: 500.875
• Hydrophobic surface: 424.323
• Hydrophilic surface: 359.967

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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: 3
• Oprea's lead like rule: 0