NIH-ZINC06499124

MMsINC code: MMs02538109

• Type: Neutral
• Formula: C₂₆H₃₂N₂O₅
• SMILES: O(C)c1ccc(OC)cc1C1N(CCCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C26H32N2O5/c1-5-27(6-2)15-10-16-28-23(20-17-19(32-3)13-14-21(20)33-4)22(25(30)26(28)31)24(29)18-11-8-7-9-12-18/h7-9,11-14,17,23,30H,5-6,10,15-16H2,1-4H3/t23-/m1/s1

Potential Energy
Epot(MMFF94)=111.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.551 g/mol
• logS: -4.71744
• SlogP: 4.1095
• Reactive groups: 1

Topological Properties

• Globularity: 0.214406
• Sterimol/B1: 3.39892
• Sterimol/B2: 4.61455
• Sterimol/B3: 7.29367
• Sterimol/B4: 7.37908
• Sterimol/L: 17.4329

Surface and Volume Properties

• Accessible surface: 739.757
• Positive charged surface: 514.1
• Negative charged surface: 225.657
• Volume: 450.5
• Hydrophobic surface: 584.23
• Hydrophilic surface: 155.527

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0