PUBCHEM-ZINC04764009

MMsINC code: MMs03168051

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

Potential Energy
Epot(MMFF94)=89.0715 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: 0.0503679
• Sterimol/B1: 2.53998
• Sterimol/B2: 2.70156
• Sterimol/B3: 4.86135
• Sterimol/B4: 10.3287
• Sterimol/L: 18.8651

Surface and Volume Properties

• Accessible surface: 716.061
• Positive charged surface: 453.953
• Negative charged surface: 262.108
• Volume: 395.125
• Hydrophobic surface: 574.747
• Hydrophilic surface: 141.314

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