IBS-ZINC04084504

MMsINC code: MMs01879204

• 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)=48.2631 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: 0.0305773
• Sterimol/B1: 2.76134
• Sterimol/B2: 2.8581
• Sterimol/B3: 4.52492
• Sterimol/B4: 6.38863
• Sterimol/L: 22.9858

Surface and Volume Properties

• Accessible surface: 717.118
• Positive charged surface: 501.134
• Negative charged surface: 215.983
• Volume: 388.375
• Hydrophobic surface: 423.678
• Hydrophilic surface: 293.44

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