ANALYTICONDISCOVERY-ZINC04236968

MMsINC code: MMs00032804

• Type: Neutral
• Formula: C₂₁H₃₉NO₄
• SMILES: OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NC(C(C)(C)C)C
• InChI: InChI=1/C21H39NO4/c1-13(19(2,3)4)22-18(26)11-14-15(24)7-8-16-20(14,5)10-9-17(25)21(16,6)12-23/h13-17,23-25H,7-12H2,1-6H3,(H,22,26)/t13-,14-,15-,16+,17-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=201.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.546 g/mol
• logS: -2.42421
• SlogP: 2.474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0929767
• Sterimol/B1: 2.202
• Sterimol/B2: 4.28392
• Sterimol/B3: 5.71058
• Sterimol/B4: 5.86763
• Sterimol/L: 17.0344

Surface and Volume Properties

• Accessible surface: 614.298
• Positive charged surface: 458.242
• Negative charged surface: 156.057
• Volume: 379
• Hydrophobic surface: 388.371
• Hydrophilic surface: 225.927

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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