CHEMDIV-ZINC00956379

MMsINC code: MMs00860331

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C22H24N2O4/c1-14(2)15-7-9-17(10-8-15)28-13-21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=91.2336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -5.2273
• SlogP: 3.48217
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680605
• Sterimol/B1: 2.46923
• Sterimol/B2: 5.11913
• Sterimol/B3: 5.75365
• Sterimol/B4: 6.69862
• Sterimol/L: 16.9894

Surface and Volume Properties

• Accessible surface: 666.969
• Positive charged surface: 408.342
• Negative charged surface: 255.763
• Volume: 371.25
• Hydrophobic surface: 455.651
• Hydrophilic surface: 211.318

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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