BACHEM-ZINC02508279

MMsINC code: MMs00483241

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(O)=O
• InChI: InChI=1/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=77.6031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -3.97441
• SlogP: 2.72147
• Reactive groups: 0

Topological Properties

• Globularity: 0.10531
• Sterimol/B1: 2.16214
• Sterimol/B2: 3.6423
• Sterimol/B3: 6.88855
• Sterimol/B4: 8.55777
• Sterimol/L: 17.654

Surface and Volume Properties

• Accessible surface: 707.872
• Positive charged surface: 429.845
• Negative charged surface: 278.026
• Volume: 394.625
• Hydrophobic surface: 475.276
• Hydrophilic surface: 232.596

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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