NCID-ZINC05742794

MMsINC code: MMs02493693

• Type: Neutral
• Formula: C₃₆H₃₈N₄O₆
• SMILES: O=C1c2c=3[nH]c(=CC4=N\C(=C\c5[nH]c(\C=C\6/N=C(C=3C1C(OC)=O)C(CCC(OC)=O)C/6C)c(C)c5CC)\C(C=O)=C4CC)c2C
• InChI: InChI=1/C36H38N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h12-15,17,21,32,37,40H,8-11H2,1-7H3/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,33-31-/t17-,21+,32+/m0/s1

Potential Energy
Epot(MMFF94)=222.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.722 g/mol
• logS: -6.55568
• SlogP: 3.85451
• Reactive groups: 1

Topological Properties

• Globularity: 0.0416468
• Sterimol/B1: 2.83766
• Sterimol/B2: 3.00714
• Sterimol/B3: 4.48246
• Sterimol/B4: 12.4154
• Sterimol/L: 20.2032

Surface and Volume Properties

• Accessible surface: 865.615
• Positive charged surface: 570.07
• Negative charged surface: 295.545
• Volume: 587.375
• Hydrophobic surface: 647.436
• Hydrophilic surface: 218.179

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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