NCID-ZINC05431542

MMsINC code: MMs02461077

• Type: Neutral
• Formula: C₃₄H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CCc1ccccc1
• InChI: InChI=1/C34H35NO10/c1-16-29(37)20(35)13-24(44-16)45-22-15-34(42,23(36)12-11-17-7-4-3-5-8-17)14-19-26(22)33(41)28-27(31(19)39)30(38)18-9-6-10-21(43-2)25(18)32(28)40/h3-10,16,20,22,24,29,37,39,41-42H,11-15,35H2,1-2H3/t16-,20+,22-,24-,29+,34-/m0/s1

Potential Energy
Epot(MMFF94)=196.23 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 617.651 g/mol
• logS: -5.74343
• SlogP: 2.73724
• Reactive groups: 1

Topological Properties

• Globularity: 0.134441
• Sterimol/B1: 4.07186
• Sterimol/B2: 5.50272
• Sterimol/B3: 5.74244
• Sterimol/B4: 9.1824
• Sterimol/L: 20.3827

Surface and Volume Properties

• Accessible surface: 875.446
• Positive charged surface: 593.124
• Negative charged surface: 282.322
• Volume: 557.625
• Hydrophobic surface: 592.009
• Hydrophilic surface: 283.437

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