NCID-ZINC05767338

MMsINC code: MMs02497190

• Type: Neutral
• Formula: C₃₅H₃₁N₃O₅
• SMILES: O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1
• InChI: InChI=1/C35H31N3O5/c39-29-23-32(38-22-21-31(37-34(38)41)36-33(40)25-13-5-1-6-14-25)43-30(29)24-42-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22,29-30,32,39H,23-24H2,(H,36,37,40,41)/t29-,30-,32+/m0/s1

Potential Energy
Epot(MMFF94)=196.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.649 g/mol
• logS: -8.17482
• SlogP: 5.5603
• Reactive groups: 0

Topological Properties

• Globularity: 0.100005
• Sterimol/B1: 5.01098
• Sterimol/B2: 5.05163
• Sterimol/B3: 6.14866
• Sterimol/B4: 7.9734
• Sterimol/L: 21.9809

Surface and Volume Properties

• Accessible surface: 887.109
• Positive charged surface: 505.727
• Negative charged surface: 381.382
• Volume: 541.625
• Hydrophobic surface: 741.569
• Hydrophilic surface: 145.54

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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