ANALYTICONDISCOVERY-ZINC03839721

MMsINC code: MMs00026743

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₆
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C20H30N4O6/c1-12(2)9-14(18(21)26)23-19(27)15-10-13(22-17(25)11-29-3)6-7-24(15)20(28)16-5-4-8-30-16/h4-5,8,12-15H,6-7,9-11H2,1-3H3,(H2,21,26)(H,22,25)(H,23,27)/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=151.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.482 g/mol
• logS: -4.05473
• SlogP: 0.0316
• Reactive groups: 0

Topological Properties

• Globularity: 0.110978
• Sterimol/B1: 2.7125
• Sterimol/B2: 4.27347
• Sterimol/B3: 5.23092
• Sterimol/B4: 10.7658
• Sterimol/L: 15.6884

Surface and Volume Properties

• Accessible surface: 715.177
• Positive charged surface: 505.942
• Negative charged surface: 209.235
• Volume: 397.875
• Hydrophobic surface: 506.752
• Hydrophilic surface: 208.425

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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