CHEMDIV-ZINC02561182

MMsINC code: MMs00883256

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C16H21N3O6/c1-10(14(21)19-11(2)15(22)23)18-13(20)8-17-16(24)25-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,24)(H,18,20)(H,19,21)(H,22,23)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=46.8273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.359 g/mol
• logS: -2.60323
• SlogP: 0.2732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336519
• Sterimol/B1: 1.97509
• Sterimol/B2: 3.36783
• Sterimol/B3: 4.12282
• Sterimol/B4: 6.12669
• Sterimol/L: 22.1754

Surface and Volume Properties

• Accessible surface: 653.918
• Positive charged surface: 408.551
• Negative charged surface: 245.367
• Volume: 324.625
• Hydrophobic surface: 372.694
• Hydrophilic surface: 281.224

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