IBS-ZINC04084462

MMsINC code: MMs01879174

• Type: Neutral
• Formula: C₂₁H₃₇N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NCC1CCC(CC1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=60.5963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.542 g/mol
• logS: -3.00923
• SlogP: 2.0476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479228
• Sterimol/B1: 2.43654
• Sterimol/B2: 4.17561
• Sterimol/B3: 6.23023
• Sterimol/B4: 6.43292
• Sterimol/L: 21.9315

Surface and Volume Properties

• Accessible surface: 753.002
• Positive charged surface: 533.146
• Negative charged surface: 219.856
• Volume: 422
• Hydrophobic surface: 465.418
• Hydrophilic surface: 287.584

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0