IBS-ZINC04084426

MMsINC code: MMs01879159

• Type: Neutral
• Formula: C₂₁H₃₇N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C
• InChI: InChI=1/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t13-,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=70.1866 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: 0.0201374
• Sterimol/B1: 3.38274
• Sterimol/B2: 3.49192
• Sterimol/B3: 4.67825
• Sterimol/B4: 5.65585
• Sterimol/L: 23.9527

Surface and Volume Properties

• Accessible surface: 759.434
• Positive charged surface: 541.11
• Negative charged surface: 218.324
• Volume: 422
• Hydrophobic surface: 470.302
• Hydrophilic surface: 289.132

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