ANALYTICONDISCOVERY-ZINC03838730

MMsINC code: MMs00026137

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₆
• SMILES: OC1C(NC(=O)CC(C)(C)C)CC(O)(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C16H29N3O6/c1-8(13(17)23)18-14(24)16(25)5-9(12(22)10(20)6-16)19-11(21)7-15(2,3)4/h8-10,12,20,22,25H,5-7H2,1-4H3,(H2,17,23)(H,18,24)(H,19,21)/t8-,9+,10-,12-,16+/m1/s1

Potential Energy
Epot(MMFF94)=98.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.423 g/mol
• logS: -2.241
• SlogP: -1.8559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474855
• Sterimol/B1: 1.97011
• Sterimol/B2: 3.4554
• Sterimol/B3: 3.47621
• Sterimol/B4: 8.04788
• Sterimol/L: 18.9616

Surface and Volume Properties

• Accessible surface: 623.176
• Positive charged surface: 446.634
• Negative charged surface: 176.543
• Volume: 339
• Hydrophobic surface: 298.97
• Hydrophilic surface: 324.206

Pharmacophoric Properties

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