PUBCHEM-ZINC06692997

MMsINC code: MMs03840700

• 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)=93.1827 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: 0.222361
• Sterimol/B1: 2.93408
• Sterimol/B2: 4.06028
• Sterimol/B3: 6.76529
• Sterimol/B4: 8.24258
• Sterimol/L: 15.7958

Surface and Volume Properties

• Accessible surface: 699.462
• Positive charged surface: 521.535
• Negative charged surface: 177.927
• Volume: 409.75
• Hydrophobic surface: 494.537
• Hydrophilic surface: 204.925

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