NCID-ZINC04994464

MMsINC code: MMs02425649

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C19H27N3O6/c1-12(2)9-15(18(25)27-3)21-17(24)14(10-16(20)23)22-19(26)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,23)(H,21,24)(H,22,26)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=53.5267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.90847
• SlogP: 1.1271
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876826
• Sterimol/B1: 2.54336
• Sterimol/B2: 3.28476
• Sterimol/B3: 5.12437
• Sterimol/B4: 8.57295
• Sterimol/L: 18.6792

Surface and Volume Properties

• Accessible surface: 707.939
• Positive charged surface: 484.646
• Negative charged surface: 223.293
• Volume: 376.5
• Hydrophobic surface: 484.198
• Hydrophilic surface: 223.741

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