NCID-ZINC04760510

MMsINC code: MMs02401435

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(O)C)C
• InChI: InChI=1/C22H26N2O6/c1-15(21(27)29-13-17-9-5-3-6-10-17)23-20(26)19(16(2)25)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16,19,25H,13-14H2,1-2H3,(H,23,26)(H,24,28)/t15-,16+,19+/m0/s1

Potential Energy
Epot(MMFF94)=76.3222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -4.40835
• SlogP: 2.4431
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318429
• Sterimol/B1: 2.56021
• Sterimol/B2: 2.75824
• Sterimol/B3: 4.58358
• Sterimol/B4: 9.22836
• Sterimol/L: 22.6371

Surface and Volume Properties

• Accessible surface: 752.127
• Positive charged surface: 467.315
• Negative charged surface: 284.811
• Volume: 398.875
• Hydrophobic surface: 559.753
• Hydrophilic surface: 192.374

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