NCID-ZINC05081336

MMsINC code: MMs02437650

• Type: Neutral
• Formula: C₃₂H₄₂N₄O₈
• SMILES: O1C=2C(=Nc3c1c(ccc3C(=O)NC(CC(C)C)C(OCC)=O)C)C(C(=O)NC(CC(C)C)C(OCC)=O)=C(N)C(=O)C=2C
• InChI: InChI=1/C32H42N4O8/c1-9-42-31(40)20(13-15(3)4)34-29(38)19-12-11-17(7)27-24(19)36-25-22(23(33)26(37)18(8)28(25)44-27)30(39)35-21(14-16(5)6)32(41)43-10-2/h11-12,15-16,20-21H,9-10,13-14,33H2,1-8H3,(H,34,38)(H,35,39)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=166.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.708 g/mol
• logS: -8.76955
• SlogP: 3.33102
• Reactive groups: 1

Topological Properties

• Globularity: 0.227452
• Sterimol/B1: 2.28185
• Sterimol/B2: 7.60947
• Sterimol/B3: 8.50149
• Sterimol/B4: 9.28445
• Sterimol/L: 18.283

Surface and Volume Properties

• Accessible surface: 941.508
• Positive charged surface: 644.037
• Negative charged surface: 297.47
• Volume: 580.875
• Hydrophobic surface: 661.661
• Hydrophilic surface: 279.847

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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