NCID-ZINC05439665

MMsINC code: MMs02462981

• Type: Neutral
• Formula: C₃₄H₃₅NO₁₀
• 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/C34H35NO10/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/h4-11,16,21,23-24,29,35,37,39,41-42H,12-15H2,1-3H3/t16-,21+,23-,24-,29+,34-/m0/s1

Potential Energy
Epot(MMFF94)=204.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 617.651 g/mol
• logS: -5.88298
• SlogP: 3.22187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617695
• Sterimol/B1: 2.16867
• Sterimol/B2: 4.683
• Sterimol/B3: 5.60065
• Sterimol/B4: 11.3346
• Sterimol/L: 19.6314

Surface and Volume Properties

• Accessible surface: 884.952
• Positive charged surface: 594.392
• Negative charged surface: 290.56
• Volume: 557
• Hydrophobic surface: 633.899
• Hydrophilic surface: 251.053

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