NCID-ZINC05081338

MMsINC code: MMs02437652

• 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)=160.344 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: 0.222765
• Sterimol/B1: 3.61424
• Sterimol/B2: 4.46084
• Sterimol/B3: 7.73957
• Sterimol/B4: 11.2503
• Sterimol/L: 18.4108

Surface and Volume Properties

• Accessible surface: 937.447
• Positive charged surface: 638.089
• Negative charged surface: 299.358
• Volume: 587.25
• Hydrophobic surface: 650.433
• Hydrophilic surface: 287.014

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