NCID-ZINC05103344

MMsINC code: MMs02439766

• Type: Neutral
• Formula: C₂₉H₃₃N₃O₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)/C(=N/NC(=O)CO)/C
• InChI: InChI=1/C29H33N3O11/c1-11-24(35)15(30)7-19(42-11)43-17-9-29(40,12(2)31-32-18(34)10-33)8-14-21(17)28(39)23-22(26(14)37)25(36)13-5-4-6-16(41-3)20(13)27(23)38/h4-6,11,15,17,19,24,33,35,37,39-40H,7-10,30H2,1-3H3,(H,32,34)/b31-12-/t11-,15+,17-,19-,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=216.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.593 g/mol
• logS: -4.21622
• SlogP: 0.01977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731275
• Sterimol/B1: 2.35453
• Sterimol/B2: 3.2517
• Sterimol/B3: 6.13394
• Sterimol/B4: 10.0707
• Sterimol/L: 19.4561

Surface and Volume Properties

• Accessible surface: 808.259
• Positive charged surface: 560.354
• Negative charged surface: 247.905
• Volume: 523.5
• Hydrophobic surface: 448.707
• Hydrophilic surface: 359.552

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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