BACHEM-ZINC04899568

MMsINC code: MMs00485044

• Type: Neutral
• Formula: C₂₀H₃₈N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1/C20H38N4O5/c1-9(2)13(21)17(25)22-14(10(3)4)18(26)23-15(11(5)6)19(27)24-16(12(7)8)20(28)29/h9-16H,21H2,1-8H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=116.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.547 g/mol
• logS: -2.71845
• SlogP: 0.4767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567864
• Sterimol/B1: 3.12366
• Sterimol/B2: 3.32863
• Sterimol/B3: 4.13776
• Sterimol/B4: 7.73362
• Sterimol/L: 18.9451

Surface and Volume Properties

• Accessible surface: 706.752
• Positive charged surface: 482.798
• Negative charged surface: 223.953
• Volume: 415.25
• Hydrophobic surface: 392.771
• Hydrophilic surface: 313.981

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0