BACHEM-ZINC04899822

MMsINC code: MMs00485378

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H27N3O6/c1-12(2)9-15(17(24)21-13(3)18(25)26)22-16(23)10-20-19(27)28-11-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=60.2127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.83544
• SlogP: 1.2994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474895
• Sterimol/B1: 2.42532
• Sterimol/B2: 3.3087
• Sterimol/B3: 5.38071
• Sterimol/B4: 7.46236
• Sterimol/L: 21.8264

Surface and Volume Properties

• Accessible surface: 719.641
• Positive charged surface: 459.264
• Negative charged surface: 260.378
• Volume: 378.375
• Hydrophobic surface: 438.344
• Hydrophilic surface: 281.297

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