SIAL-ZINC04543688

MMsINC code: MMs03921585

• Type: Neutral
• Formula: C₃₅H₃₆N₂O₁₀
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(OC(=O)CCC(O)=O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=155.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 644.677 g/mol
• logS: -6.41294
• SlogP: 4.671
• Reactive groups: 1

Topological Properties

• Globularity: 0.449281
• Sterimol/B1: 5.1916
• Sterimol/B2: 6.44388
• Sterimol/B3: 8.59636
• Sterimol/B4: 13.2294
• Sterimol/L: 16.1976

Surface and Volume Properties

• Accessible surface: 936.808
• Positive charged surface: 604.592
• Negative charged surface: 332.217
• Volume: 589.125
• Hydrophobic surface: 673.611
• Hydrophilic surface: 263.197

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0