BACHEM-ZINC02516172

MMsINC code: MMs00483280

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-5-13(4)16(17(22)20-15(12(2)3)18(23)24)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=79.0505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -3.75296
• SlogP: 2.8193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671707
• Sterimol/B1: 2.46721
• Sterimol/B2: 3.35666
• Sterimol/B3: 5.66177
• Sterimol/B4: 7.10847
• Sterimol/L: 18.5477

Surface and Volume Properties

• Accessible surface: 643.913
• Positive charged surface: 413.423
• Negative charged surface: 230.49
• Volume: 358.5
• Hydrophobic surface: 435.196
• Hydrophilic surface: 208.717

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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