FDA-ZINC03831494

MMsINC code: MMs01727393

• Type: Neutral
• Formula: C₃₅H₄₂N₂O₁₁
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC(OCC)=O)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23-,25-,28+,29-,32+/m0/s1

Potential Energy
Epot(MMFF94)=190.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 666.724 g/mol
• logS: -6.12159
• SlogP: 4.79327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961082
• Sterimol/B1: 2.23747
• Sterimol/B2: 4.89868
• Sterimol/B3: 5.44813
• Sterimol/B4: 13.5406
• Sterimol/L: 22.8497

Surface and Volume Properties

• Accessible surface: 982.921
• Positive charged surface: 791.043
• Negative charged surface: 186.186
• Volume: 612.875
• Hydrophobic surface: 842.039
• Hydrophilic surface: 140.882

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• 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