NCID-ZINC05519381

MMsINC code: MMs02470061

• Type: Neutral
• Formula: C₃₆H₃₆N₂O₈
• SMILES: O1c2c(cc(cc2OC)\C=C/C(=O)NCCc2ccc(O)cc2)C(C(=O)NCCc2ccc(O)cc2)C1c1cc(OC)c(O)cc1
• InChI: InChI=1/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7-/t33-,34+/m1/s1

Potential Energy
Epot(MMFF94)=179.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.69 g/mol
• logS: -6.75976
• SlogP: 4.86434
• Reactive groups: 0

Topological Properties

• Globularity: 0.577494
• Sterimol/B1: 3.77426
• Sterimol/B2: 7.33757
• Sterimol/B3: 9.73639
• Sterimol/B4: 10.3052
• Sterimol/L: 15.1957

Surface and Volume Properties

• Accessible surface: 1005.88
• Positive charged surface: 677.693
• Negative charged surface: 328.188
• Volume: 589.75
• Hydrophobic surface: 775.651
• Hydrophilic surface: 230.229

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0