PUBCHEM-ZINC06692998

MMsINC code: MMs03840701

• Type: Neutral
• Formula: C₂₁H₃₆N₂O₆
• SMILES: O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NCCOCCO)C(C)(C)C
• InChI: InChI=1/C21H36N2O6/c1-21(2,3)17-15-29-19(26)9-7-5-4-6-8-16(20(27)23-17)14-18(25)22-10-12-28-13-11-24/h4,6,16-17,24H,5,7-15H2,1-3H3,(H,22,25)(H,23,27)/b6-4-/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=107.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.527 g/mol
• logS: -1.67051
• SlogP: 1.3221
• Reactive groups: 0

Topological Properties

• Globularity: 0.166223
• Sterimol/B1: 3.407
• Sterimol/B2: 3.7494
• Sterimol/B3: 5.73669
• Sterimol/B4: 8.86357
• Sterimol/L: 16.0663

Surface and Volume Properties

• Accessible surface: 670.726
• Positive charged surface: 501.56
• Negative charged surface: 169.166
• Volume: 409.75
• Hydrophobic surface: 468.833
• Hydrophilic surface: 201.893

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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