NCID-ZINC05663059

MMsINC code: MMs02484018

• Type: Neutral
• Formula: C₃₅H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(N(Cc2ccccc2)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C35H37NO10/c1-17-30(38)22(36(3)16-19-9-6-5-7-10-19)13-25(45-17)46-24-15-35(43,18(2)37)14-21-27(24)34(42)29-28(32(21)40)31(39)20-11-8-12-23(44-4)26(20)33(29)41/h5-12,17,22,24-25,30,38,40,42-43H,13-16H2,1-4H3/t17-,22-,24+,25+,30+,35+/m1/s1

Potential Energy
Epot(MMFF94)=218.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 631.678 g/mol
• logS: -6.01393
• SlogP: 3.56407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620856
• Sterimol/B1: 3.64891
• Sterimol/B2: 4.01702
• Sterimol/B3: 4.66024
• Sterimol/B4: 12.304
• Sterimol/L: 18.768

Surface and Volume Properties

• Accessible surface: 892.838
• Positive charged surface: 601.859
• Negative charged surface: 290.979
• Volume: 574.875
• Hydrophobic surface: 664.82
• Hydrophilic surface: 228.018

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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