CHEMSTAR-ZINC04018271

MMsINC code: MMs01088569

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C22H26N2O6/c1-15(25)19(21(27)29-2)24-20(26)18(13-16-9-5-3-6-10-16)23-22(28)30-14-17-11-7-4-8-12-17/h3-12,15,18-19,25H,13-14H2,1-2H3,(H,23,28)(H,24,26)/t15-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=98.2385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -4.14261
• SlogP: 1.82907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714115
• Sterimol/B1: 2.53636
• Sterimol/B2: 3.39216
• Sterimol/B3: 5.77466
• Sterimol/B4: 8.68915
• Sterimol/L: 19.6791

Surface and Volume Properties

• Accessible surface: 705.89
• Positive charged surface: 449.228
• Negative charged surface: 256.662
• Volume: 393.375
• Hydrophobic surface: 550.537
• Hydrophilic surface: 155.353

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