AURORAFEINCHEMIE-ZINC04085438

MMsINC code: MMs00468099

• Type: Neutral
• Formula: C₂₁H₃₅N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C21H35N3O6/c1-13(23-20(29)30-21(2,3)4)17(25)22-12-14-7-9-15(10-8-14)18(26)24-11-5-6-16(24)19(27)28/h13-16H,5-12H2,1-4H3,(H,22,25)(H,23,29)(H,27,28)/t13-,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=70.4729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.526 g/mol
• logS: -2.72487
• SlogP: 1.8978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408337
• Sterimol/B1: 2.97285
• Sterimol/B2: 3.2785
• Sterimol/B3: 5.39032
• Sterimol/B4: 6.62413
• Sterimol/L: 22.1376

Surface and Volume Properties

• Accessible surface: 734.281
• Positive charged surface: 529.606
• Negative charged surface: 204.675
• Volume: 412.875
• Hydrophobic surface: 480.02
• Hydrophilic surface: 254.261

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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