NCID-ZINC05439654

MMsINC code: MMs02462973

• Type: Neutral
• Formula: C₃₄H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(NCc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C34H37NO10/c1-16-29(37)21(35-15-18-8-5-4-6-9-18)12-24(44-16)45-23-14-34(42,17(2)36)13-20-26(23)33(41)28-27(31(20)39)30(38)19-10-7-11-22(43-3)25(19)32(28)40/h4-11,16-17,21,23-24,29,35-37,39,41-42H,12-15H2,1-3H3/t16-,17-,21+,23-,24-,29+,34-/m0/s1

Potential Energy
Epot(MMFF94)=200.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.667 g/mol
• logS: -5.66894
• SlogP: 3.01367
• Reactive groups: 0

Topological Properties

• Globularity: 0.138936
• Sterimol/B1: 2.08859
• Sterimol/B2: 7.19162
• Sterimol/B3: 8.98048
• Sterimol/B4: 9.01156
• Sterimol/L: 20.0856

Surface and Volume Properties

• Accessible surface: 919.086
• Positive charged surface: 634.156
• Negative charged surface: 284.93
• Volume: 566.75
• Hydrophobic surface: 643.217
• Hydrophilic surface: 275.869

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• 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