CHEMSTAR-ZINC04018270

MMsINC code: MMs01088568

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=96.2333 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: 0.0796543
• Sterimol/B1: 2.537
• Sterimol/B2: 3.55645
• Sterimol/B3: 6.40688
• Sterimol/B4: 8.42197
• Sterimol/L: 19.7243

Surface and Volume Properties

• Accessible surface: 700.268
• Positive charged surface: 446.98
• Negative charged surface: 253.288
• Volume: 395.625
• Hydrophobic surface: 543.937
• Hydrophilic surface: 156.331

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