PUBCHEM-ZINC06358060

MMsINC code: MMs03684417

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(O)COC)CC(C)C
• InChI: InChI=1/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=102.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.539 g/mol
• logS: -4.83934
• SlogP: 3.1321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855097
• Sterimol/B1: 3.18916
• Sterimol/B2: 4.05117
• Sterimol/B3: 5.65868
• Sterimol/B4: 8.33369
• Sterimol/L: 19.5231

Surface and Volume Properties

• Accessible surface: 743.186
• Positive charged surface: 528.743
• Negative charged surface: 214.442
• Volume: 416.75
• Hydrophobic surface: 562.206
• Hydrophilic surface: 180.98

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