ALFAAESAR-ZINC04208881

MMsINC code: MMs00024545

• Type: Ionized
• Formula: C₃₄H₃₆N₄O₆-2
• SMILES: OC(C)C=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(C)c5C(O)C)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)C=1C
• InChI: InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=60.803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.684 g/mol
• logS: -5.32083
• SlogP: 1.20061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418159
• Sterimol/B1: 2.61635
• Sterimol/B2: 2.84745
• Sterimol/B3: 3.88319
• Sterimol/B4: 12.2507
• Sterimol/L: 17.6524

Surface and Volume Properties

• Accessible surface: 883.313
• Positive charged surface: 507.399
• Negative charged surface: 375.914
• Volume: 569.5
• Hydrophobic surface: 549.959
• Hydrophilic surface: 333.354

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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