PUBCHEM-ZINC05963126

MMsINC code: MMs03463451

• Type: Neutral
• Formula: C₂₂H₃₅N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)CCC(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C22H35N3O5/c1-14(2)19(20(23)28)25-18(27)12-11-17(26)16(13-15-9-7-6-8-10-15)24-21(29)30-22(3,4)5/h6-10,14,16-17,19,26H,11-13H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t16-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=92.6483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.538 g/mol
• logS: -3.71396
• SlogP: 1.88957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588803
• Sterimol/B1: 2.38317
• Sterimol/B2: 4.02066
• Sterimol/B3: 5.5889
• Sterimol/B4: 6.90529
• Sterimol/L: 18.7557

Surface and Volume Properties

• Accessible surface: 722.94
• Positive charged surface: 491.244
• Negative charged surface: 231.696
• Volume: 421.75
• Hydrophobic surface: 470.373
• Hydrophilic surface: 252.567

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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