PUBCHEM-ZINC06467945

MMsINC code: MMs03749619

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NC(CO)C)c1ccccc1
• InChI: InChI=1/C22H30N2O5/c1-16(14-25)23-20(26)13-18-11-5-2-3-8-12-21(27)29-15-19(24-22(18)28)17-9-6-4-7-10-17/h2,4-7,9-10,16,18-19,25H,3,8,11-15H2,1H3,(H,23,26)(H,24,28)/b5-2-/t16-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=91.2554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.491 g/mol
• logS: -2.69046
• SlogP: 2.1161
• Reactive groups: 0

Topological Properties

• Globularity: 0.233606
• Sterimol/B1: 2.50027
• Sterimol/B2: 3.97163
• Sterimol/B3: 5.10285
• Sterimol/B4: 9.43765
• Sterimol/L: 13.1504

Surface and Volume Properties

• Accessible surface: 620.106
• Positive charged surface: 417.913
• Negative charged surface: 202.194
• Volume: 393.875
• Hydrophobic surface: 448.316
• Hydrophilic surface: 171.79

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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