NCID-ZINC05439068

MMsINC code: MMs02462692

• Type: Neutral
• Formula: C₃₇H₄₂N₄O₆
• SMILES: O(C(=O)C=1C/2=N\C(=C\c3[nH]c(\C=C\4/N=C(\C=C\5/N\C(=C\2/CC(OC)=O)\C(CCC(OC)=O)C/5C)C(C)=C/4C=C)c(C)c3CC)\C=1C)C
• InChI: InChI=1/C37H42N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,39-40H,1,11-14H2,2-9H3/b28-15-,29-17-,30-16-,35-25-/t20-,24+/m0/s1

Potential Energy
Epot(MMFF94)=220.698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 638.765 g/mol
• logS: -7.33152
• SlogP: 5.99189
• Reactive groups: 1

Topological Properties

• Globularity: 0.0532931
• Sterimol/B1: 3.09841
• Sterimol/B2: 3.8884
• Sterimol/B3: 4.26549
• Sterimol/B4: 12.0733
• Sterimol/L: 19.5542

Surface and Volume Properties

• Accessible surface: 919.434
• Positive charged surface: 640.106
• Negative charged surface: 276.171
• Volume: 619.5
• Hydrophobic surface: 763.589
• Hydrophilic surface: 155.845

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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