ANALYTICONDISCOVERY-ZINC03838731

MMsINC code: MMs00026138

• Type: Neutral
• Formula: C₂₃H₃₅N₃O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)CC(C)(C)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C23H35N3O7/c1-22(2,3)12-18(28)25-16-10-23(32,11-17(27)19(16)29)21(31)26-15(20(24)30)9-13-5-7-14(33-4)8-6-13/h5-8,15-17,19,27,29,32H,9-12H2,1-4H3,(H2,24,30)(H,25,28)(H,26,31)/t15-,16-,17+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=140.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.547 g/mol
• logS: -3.79354
• SlogP: -0.62453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465685
• Sterimol/B1: 3.39383
• Sterimol/B2: 3.776
• Sterimol/B3: 4.66514
• Sterimol/B4: 8.47775
• Sterimol/L: 20.3398

Surface and Volume Properties

• Accessible surface: 755.512
• Positive charged surface: 536.562
• Negative charged surface: 218.95
• Volume: 442.875
• Hydrophobic surface: 453.929
• Hydrophilic surface: 301.583

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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