NCID-ZINC05648438

MMsINC code: MMs02482955

• Type: Neutral
• Formula: C₃₃H₃₉NO₁₀
• SMILES: O1C(C)C(O)C(NC2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C33H39NO10/c1-15-28(36)20(34-17-8-5-4-6-9-17)12-23(43-15)44-22-14-33(41,16(2)35)13-19-25(22)32(40)27-26(30(19)38)29(37)18-10-7-11-21(42-3)24(18)31(27)39/h7,10-11,15,17,20,22-23,28,34,36,38,40-41H,4-6,8-9,12-14H2,1-3H3/t15-,20+,22+,23-,28-,33-/m0/s1

Potential Energy
Epot(MMFF94)=181.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.672 g/mol
• logS: -5.58622
• SlogP: 3.08797
• Reactive groups: 0

Topological Properties

• Globularity: 0.10568
• Sterimol/B1: 2.34994
• Sterimol/B2: 7.85374
• Sterimol/B3: 7.98469
• Sterimol/B4: 8.55288
• Sterimol/L: 20.9308

Surface and Volume Properties

• Accessible surface: 890.869
• Positive charged surface: 642.309
• Negative charged surface: 248.56
• Volume: 555.625
• Hydrophobic surface: 641.86
• Hydrophilic surface: 249.009

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