NCID-ZINC05829076

MMsINC code: MMs02503615

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccccc1)CC
• InChI: InChI=1/C17H23N3O6/c1-2-26-15(23)10-19-17(25)13(8-11-6-4-3-5-7-11)20-16(24)12(18)9-14(21)22/h3-7,12-13H,2,8-10,18H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=84.9611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.386 g/mol
• logS: -2.06955
• SlogP: -0.80483
• Reactive groups: 1

Topological Properties

• Globularity: 0.0436343
• Sterimol/B1: 3.23968
• Sterimol/B2: 4.16537
• Sterimol/B3: 4.23139
• Sterimol/B4: 6.82186
• Sterimol/L: 19.0151

Surface and Volume Properties

• Accessible surface: 625.558
• Positive charged surface: 410.032
• Negative charged surface: 215.527
• Volume: 337
• Hydrophobic surface: 352.807
• Hydrophilic surface: 272.751

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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