NIH-ZINC04039836

MMsINC code: MMs02528468

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₇
• SMILES: O(C)c1c(cccc1OC)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]c1C)C(OCC)=O
• InChI: InChI=1/C26H33N3O7/c1-8-36-26(33)20-14(2)18(15(3)27-20)22(30)19-21(16-10-9-11-17(34-6)24(16)35-7)29(13-12-28(4)5)25(32)23(19)31/h9-11,21,27,30H,8,12-13H2,1-7H3/b22-19+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=120.37 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.564 g/mol
• logS: -3.64019
• SlogP: 2.90424
• Reactive groups: 1

Topological Properties

• Globularity: 0.119599
• Sterimol/B1: 4.00616
• Sterimol/B2: 5.29536
• Sterimol/B3: 5.6773
• Sterimol/B4: 8.40144
• Sterimol/L: 20.2329

Surface and Volume Properties

• Accessible surface: 798.876
• Positive charged surface: 598.656
• Negative charged surface: 200.22
• Volume: 475.5
• Hydrophobic surface: 622.689
• Hydrophilic surface: 176.187

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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