NCID-ZINC05760708

MMsINC code: MMs02496201

• Type: Neutral
• Formula: C₃₆H₃₃N₃O₇
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccccc1
• InChI: InChI=1/C36H33N3O7/c1-44-28-19-17-27(18-20-28)36(25-13-7-3-8-14-25,26-15-9-4-10-16-26)45-23-29-31(40)32(41)34(46-29)39-22-21-30(38-35(39)43)37-33(42)24-11-5-2-6-12-24/h2-22,29,31-32,34,40-41H,23H2,1H3,(H,37,38,42,43)/t29-,31-,32+,34-/m1/s1

Potential Energy
Epot(MMFF94)=234.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.674 g/mol
• logS: -7.82089
• SlogP: 4.5397
• Reactive groups: 0

Topological Properties

• Globularity: 0.144938
• Sterimol/B1: 2.25632
• Sterimol/B2: 2.96975
• Sterimol/B3: 9.07518
• Sterimol/B4: 11.5999
• Sterimol/L: 22.0385

Surface and Volume Properties

• Accessible surface: 934.897
• Positive charged surface: 577.927
• Negative charged surface: 356.97
• Volume: 576
• Hydrophobic surface: 769.777
• Hydrophilic surface: 165.12

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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