NCID-ZINC04760509

MMsINC code: MMs02401434

• 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)=78.3957 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: 0.0346998
• Sterimol/B1: 2.54493
• Sterimol/B2: 2.77707
• Sterimol/B3: 4.6579
• Sterimol/B4: 8.55341
• Sterimol/L: 23.2178

Surface and Volume Properties

• Accessible surface: 750.524
• Positive charged surface: 461.727
• Negative charged surface: 288.797
• Volume: 395.625
• Hydrophobic surface: 553.074
• Hydrophilic surface: 197.45

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