PUBCHEM-ZINC06467940

MMsINC code: MMs03749617

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)Cc1ccccc1
• InChI: InChI=1/C22H30N2O5/c1-16(14-25)23-20(26)13-18-10-6-3-7-11-21(27)29-15-19(24-22(18)28)12-17-8-4-2-5-9-17/h2-6,8-9,16,18-19,25H,7,10-15H2,1H3,(H,23,26)(H,24,28)/b6-3+/t16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=74.7983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.491 g/mol
• logS: -2.23671
• SlogP: 1.50047
• Reactive groups: 0

Topological Properties

• Globularity: 0.145781
• Sterimol/B1: 3.85521
• Sterimol/B2: 4.73695
• Sterimol/B3: 5.70083
• Sterimol/B4: 7.68095
• Sterimol/L: 15.8187

Surface and Volume Properties

• Accessible surface: 663.241
• Positive charged surface: 460.091
• Negative charged surface: 203.149
• Volume: 395.5
• Hydrophobic surface: 500.083
• Hydrophilic surface: 163.158

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