NCID-ZINC05028424

MMsINC code: MMs02429625

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(OC)=O)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C17H21N3O8/c1-27-15(24)7-12(16(25)19-8-13(21)18-9-14(22)23)20-17(26)28-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,21)(H,19,25)(H,20,26)(H,22,23)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=48.5704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.368 g/mol
• logS: -2.2389
• SlogP: -0.5721
• Reactive groups: 1

Topological Properties

• Globularity: 0.0445114
• Sterimol/B1: 2.53112
• Sterimol/B2: 2.88971
• Sterimol/B3: 4.62927
• Sterimol/B4: 8.78019
• Sterimol/L: 22.2776

Surface and Volume Properties

• Accessible surface: 707.478
• Positive charged surface: 464.43
• Negative charged surface: 243.048
• Volume: 347.125
• Hydrophobic surface: 428.363
• Hydrophilic surface: 279.115

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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