CHEMDIV-ZINC04574768

MMsINC code: MMs00938261

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)C)C(=O)N
• InChI: InChI=1/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)18(26)23-15(17(21)25)10-11-16(24)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,25)(H,22,27)(H,23,26)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=67.7626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.467 g/mol
• logS: -3.85966
• SlogP: 1.6597
• Reactive groups: 1

Topological Properties

• Globularity: 0.0542854
• Sterimol/B1: 2.06978
• Sterimol/B2: 5.68814
• Sterimol/B3: 6.04228
• Sterimol/B4: 8.23606
• Sterimol/L: 19.0771

Surface and Volume Properties

• Accessible surface: 745.329
• Positive charged surface: 483.252
• Negative charged surface: 262.078
• Volume: 391
• Hydrophobic surface: 467.024
• Hydrophilic surface: 278.305

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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