NCID-ZINC05439114

MMsINC code: MMs02462710

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(NC(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H35NO10/c1-12(2)31-17-9-20(40-13(3)25(17)33)41-19-11-30(38,14(4)32)10-16-22(19)29(37)24-23(27(16)35)26(34)15-7-6-8-18(39-5)21(15)28(24)36/h6-8,12-13,17,19-20,25,31,33,35,37-38H,9-11H2,1-5H3/t13-,17+,19-,20-,25-,30-/m0/s1

Potential Energy
Epot(MMFF94)=183.893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.607 g/mol
• logS: -4.7695
• SlogP: 2.16367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0735069
• Sterimol/B1: 2.76484
• Sterimol/B2: 5.27964
• Sterimol/B3: 6.69782
• Sterimol/B4: 8.2322
• Sterimol/L: 17.7291

Surface and Volume Properties

• Accessible surface: 818.579
• Positive charged surface: 569.092
• Negative charged surface: 249.487
• Volume: 512.75
• Hydrophobic surface: 531.483
• Hydrophilic surface: 287.096

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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