ALFAAESAR-ZINC04208881

MMsINC code: MMs00024544

• Type: Neutral
• Formula: C₃₄H₃₈N₄O₆
• 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)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=99.2722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.7 g/mol
• logS: -4.79993
• SlogP: 3.87001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0489526
• Sterimol/B1: 2.05966
• Sterimol/B2: 3.66474
• Sterimol/B3: 4.41177
• Sterimol/B4: 13.0109
• Sterimol/L: 18.1755

Surface and Volume Properties

• Accessible surface: 888.519
• Positive charged surface: 533.641
• Negative charged surface: 354.879
• Volume: 573
• Hydrophobic surface: 545.007
• Hydrophilic surface: 343.512

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0