PUBCHEM-ZINC06563411

MMsINC code: MMs03797412

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NC1(CCCC1)CO)C(C)(C)C
• InChI: InChI=1/C23H38N2O5/c1-22(2,3)18-15-30-20(28)11-7-5-4-6-10-17(21(29)24-18)14-19(27)25-23(16-26)12-8-9-13-23/h4,6,17-18,26H,5,7-16H2,1-3H3,(H,24,29)(H,25,27)/b6-4-/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=123.339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -2.48379
• SlogP: 2.6183
• Reactive groups: 0

Topological Properties

• Globularity: 0.180491
• Sterimol/B1: 3.22621
• Sterimol/B2: 3.94333
• Sterimol/B3: 5.43699
• Sterimol/B4: 8.15098
• Sterimol/L: 15.0789

Surface and Volume Properties

• Accessible surface: 623.981
• Positive charged surface: 453.352
• Negative charged surface: 170.629
• Volume: 424
• Hydrophobic surface: 471.979
• Hydrophilic surface: 152.002

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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