IBS-ZINC04085029

MMsINC code: MMs01879394

• Type: Neutral
• Formula: C₁₉H₃₃N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/t11-,12+,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=48.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.488 g/mol
• logS: -2.60569
• SlogP: 1.4115
• Reactive groups: 0

Topological Properties

• Globularity: 0.023354
• Sterimol/B1: 2.56601
• Sterimol/B2: 3.93108
• Sterimol/B3: 4.27126
• Sterimol/B4: 6.35528
• Sterimol/L: 22.7735

Surface and Volume Properties

• Accessible surface: 720.052
• Positive charged surface: 504.581
• Negative charged surface: 215.47
• Volume: 387.625
• Hydrophobic surface: 427.658
• Hydrophilic surface: 292.394

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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