TYGER-ZINC04202284

MMsINC code: MMs03950407

• Type: Neutral
• Formula: C₃₆H₃₄N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
• InChI: InChI=1/C36H34N2O6/c39-34(40)33(38-36(42)44-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32)19-9-10-20-37-35(41)43-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31/h1-8,11-18,31-33H,9-10,19-22H2,(H,37,41)(H,38,42)(H,39,40)/t33-/m0/s1

Potential Energy
Epot(MMFF94)=111.371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.676 g/mol
• logS: -9.19589
• SlogP: 6.6873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172389
• Sterimol/B1: 2.90278
• Sterimol/B2: 3.16378
• Sterimol/B3: 3.60709
• Sterimol/B4: 12.1213
• Sterimol/L: 25.3716

Surface and Volume Properties

• Accessible surface: 987.905
• Positive charged surface: 579.623
• Negative charged surface: 388.126
• Volume: 568.375
• Hydrophobic surface: 799.995
• Hydrophilic surface: 187.91

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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