IBS-ZINC00702904

MMsINC code: MMs01757006

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₆
• SMILES: O1CCOc2c1cc(cc2)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1OC
• InChI: InChI=1/C24H26N2O6/c1-25(2)10-11-26-21(16-6-4-5-7-17(16)30-3)20(23(28)24(26)29)22(27)15-8-9-18-19(14-15)32-13-12-31-18/h4-9,14,20-21H,10-13H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=115.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.48 g/mol
• logS: -3.95881
• SlogP: 2.075
• Reactive groups: 0

Topological Properties

• Globularity: 0.13013
• Sterimol/B1: 2.50995
• Sterimol/B2: 2.78281
• Sterimol/B3: 6.58034
• Sterimol/B4: 9.4016
• Sterimol/L: 18.7235

Surface and Volume Properties

• Accessible surface: 708.602
• Positive charged surface: 515.15
• Negative charged surface: 193.452
• Volume: 409.875
• Hydrophobic surface: 592.423
• Hydrophilic surface: 116.179

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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: 1