NCID-ZINC04684272

MMsINC code: MMs02393391

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H24N2O7/c25-19(26)12-11-17(24-22(30)31-14-16-9-5-2-6-10-16)20(27)23-18(21(28)29)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=63.2163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.441 g/mol
• logS: -3.68514
• SlogP: 2.22467
• Reactive groups: 0

Topological Properties

• Globularity: 0.126577
• Sterimol/B1: 2.78368
• Sterimol/B2: 2.8155
• Sterimol/B3: 7.74196
• Sterimol/B4: 10.1424
• Sterimol/L: 17.6097

Surface and Volume Properties

• Accessible surface: 728.671
• Positive charged surface: 425.768
• Negative charged surface: 302.903
• Volume: 392
• Hydrophobic surface: 469.883
• Hydrophilic surface: 258.788

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0