BACHEM-ZINC02560823

MMsINC code: MMs00483934

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)Cc1ccccc1)C
• InChI: InChI=1/C18H25N3O5/c1-11(19-13(3)22)16(23)20-12(2)17(24)21-15(18(25)26-4)10-14-8-6-5-7-9-14/h5-9,11-12,15H,10H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/t11-,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=79.8117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.414 g/mol
• logS: -3.00757
• SlogP: -0.08383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903154
• Sterimol/B1: 2.08618
• Sterimol/B2: 5.94902
• Sterimol/B3: 6.15252
• Sterimol/B4: 6.96113
• Sterimol/L: 17.1361

Surface and Volume Properties

• Accessible surface: 664.005
• Positive charged surface: 428.989
• Negative charged surface: 235.016
• Volume: 354.625
• Hydrophobic surface: 490.914
• Hydrophilic surface: 173.091

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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