PUBCHEM-ZINC06564217

MMsINC code: MMs03798356

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC1(CCCC1)CO)C(C)C
• InChI: InChI=1/C22H36N2O5/c1-16(2)18-14-29-20(27)10-6-4-3-5-9-17(21(28)23-18)13-19(26)24-22(15-25)11-7-8-12-22/h3,5,16-18,25H,4,6-15H2,1-2H3,(H,23,28)(H,24,26)/b5-3+/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=106.44 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.539 g/mol
• logS: -2.28202
• SlogP: 2.2282
• Reactive groups: 0

Topological Properties

• Globularity: 0.138453
• Sterimol/B1: 2.39843
• Sterimol/B2: 3.95778
• Sterimol/B3: 5.86323
• Sterimol/B4: 8.7402
• Sterimol/L: 15.6124

Surface and Volume Properties

• Accessible surface: 653.138
• Positive charged surface: 485.103
• Negative charged surface: 168.035
• Volume: 405.875
• Hydrophobic surface: 501.351
• Hydrophilic surface: 151.787

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