PUBCHEM-ZINC06761821

MMsINC code: MMs03855149

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)N1CCCC1CO)C(C)(C)C
• InChI: InChI=1/C22H36N2O5/c1-22(2,3)18-15-29-20(27)11-7-5-4-6-9-16(21(28)23-18)13-19(26)24-12-8-10-17(24)14-25/h4,6,16-18,25H,5,7-15H2,1-3H3,(H,23,28)/b6-4-/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=119.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.539 g/mol
• logS: -1.97426
• SlogP: 2.1803
• Reactive groups: 0

Topological Properties

• Globularity: 0.259685
• Sterimol/B1: 3.40763
• Sterimol/B2: 4.09003
• Sterimol/B3: 5.58029
• Sterimol/B4: 7.8516
• Sterimol/L: 13.4777

Surface and Volume Properties

• Accessible surface: 594.788
• Positive charged surface: 435.137
• Negative charged surface: 159.651
• Volume: 406.875
• Hydrophobic surface: 450.809
• Hydrophilic surface: 143.979

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1