ALFAAESAR-ZINC04691947

MMsINC code: MMs00024960

• Type: Ionized
• Formula: C₃₄H₃₆N₄O₄-2
• SMILES: O=C([O-])CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(=O)[O-])c5C)C(CC)=C4C)c(CC)c3C)C=1C
• InChI: InChI=1/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35,38H,7-12H2,1-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

Potential Energy
Epot(MMFF94)=50.2383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.686 g/mol
• logS: -6.2962
• SlogP: 2.64338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420822
• Sterimol/B1: 2.18233
• Sterimol/B2: 4.98431
• Sterimol/B3: 5.60477
• Sterimol/B4: 10.4628
• Sterimol/L: 18.4692

Surface and Volume Properties

• Accessible surface: 864.414
• Positive charged surface: 497.303
• Negative charged surface: 367.111
• Volume: 558.125
• Hydrophobic surface: 621.057
• Hydrophilic surface: 243.357

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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