AURORAFEINCHEMIE-ZINC04073737

MMsINC code: MMs00466550

• Type: Neutral
• Formula: C₂₀H₃₅N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H35N3O6/c1-7-12(2)15(22-19(28)29-20(4,5)6)17(25)23-10-8-14(9-11-23)16(24)21-13(3)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)/t12-,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=67.0705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.515 g/mol
• logS: -2.93859
• SlogP: 1.7537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934833
• Sterimol/B1: 2.24929
• Sterimol/B2: 3.0387
• Sterimol/B3: 5.5149
• Sterimol/B4: 9.8326
• Sterimol/L: 19.046

Surface and Volume Properties

• Accessible surface: 714.238
• Positive charged surface: 497.075
• Negative charged surface: 217.163
• Volume: 404.25
• Hydrophobic surface: 430.797
• Hydrophilic surface: 283.441

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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