NCID-ZINC05369583

MMsINC code: MMs02455620

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CN(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H36N2O11/c1-13-26(36)17(32-20(35)12-33(3)4)9-21(43-13)44-19-11-31(41,14(2)34)10-16-23(19)30(40)25-24(28(16)38)27(37)15-7-6-8-18(42-5)22(15)29(25)39/h6-8,13,17,19,21,26,36,38,40-41H,9-12H2,1-5H3,(H,32,35)/t13-,17+,19+,21-,26+,31-/m0/s1

Potential Energy
Epot(MMFF94)=217.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.632 g/mol
• logS: -4.4186
• SlogP: 0.84347
• Reactive groups: 0

Topological Properties

• Globularity: 0.12901
• Sterimol/B1: 2.5374
• Sterimol/B2: 7.39003
• Sterimol/B3: 8.38053
• Sterimol/B4: 9.27328
• Sterimol/L: 21.1099

Surface and Volume Properties

• Accessible surface: 891.442
• Positive charged surface: 655.683
• Negative charged surface: 235.759
• Volume: 546.125
• Hydrophobic surface: 614.985
• Hydrophilic surface: 276.457

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0