NCID-ZINC05182048

MMsINC code: MMs02446692

• Type: Neutral
• Formula: C₃₂H₃₉N₃O₁₀
• 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)CCCC)/C
• InChI: InChI=1/C32H39N3O10/c1-5-6-10-21(36)35-34-15(3)32(42)12-17-24(20(13-32)45-22-11-18(33)27(37)14(2)44-22)31(41)26-25(29(17)39)28(38)16-8-7-9-19(43-4)23(16)30(26)40/h7-9,14,18,20,22,27,37,39,41-42H,5-6,10-13,33H2,1-4H3,(H,35,36)/b34-15+/t14-,18+,20-,22+,27+,32-/m0/s1

Potential Energy
Epot(MMFF94)=207.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 625.675 g/mol
• logS: -5.65833
• SlogP: 2.21767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711735
• Sterimol/B1: 2.43692
• Sterimol/B2: 5.35869
• Sterimol/B3: 7.05126
• Sterimol/B4: 9.14477
• Sterimol/L: 24.0847

Surface and Volume Properties

• Accessible surface: 943.39
• Positive charged surface: 685.652
• Negative charged surface: 257.738
• Volume: 565.75
• Hydrophobic surface: 625.685
• Hydrophilic surface: 317.705

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0