ANALYTICONDISCOVERY-ZINC04221889

MMsINC code: MMs00030278

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₈
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)CC(O)(CC1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C21H33N3O8/c25-14-9-21(32,19(31)24-12-4-3-7-22-18(12)30)8-13(17(14)29)23-15(26)10-20(11-16(27)28)5-1-2-6-20/h12-14,17,25,29,32H,1-11H2,(H,22,30)(H,23,26)(H,24,31)(H,27,28)/t12-,13-,14+,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=112.212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.508 g/mol
• logS: -2.52568
• SlogP: -1.4621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413927
• Sterimol/B1: 2.36775
• Sterimol/B2: 4.65266
• Sterimol/B3: 5.68268
• Sterimol/B4: 6.44882
• Sterimol/L: 20.1456

Surface and Volume Properties

• Accessible surface: 715.93
• Positive charged surface: 535.837
• Negative charged surface: 180.094
• Volume: 409.625
• Hydrophobic surface: 420.794
• Hydrophilic surface: 295.136

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0