NCID-ZINC04791967

MMsINC code: MMs02406329

• Type: Neutral
• Formula: C₃₅H₃₇N₅O₅
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(C)=C4\C=N/O)c(C)c3C=C)C=1C)C
• InChI: InChI=1/C35H37N5O5/c1-8-22-18(2)28-15-33-25(17-36-43)21(5)27(40-33)13-26-19(3)23(9-11-34(41)44-6)31(38-26)16-32-24(10-12-35(42)45-7)20(4)29(39-32)14-30(22)37-28/h8,13-17,37-38,43H,1,9-12H2,2-7H3/b26-13-,27-13-,28-15-,29-14-,30-14-,31-16-,32-16-,33-15-,36-17-

Potential Energy
Epot(MMFF94)=151.421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.711 g/mol
• logS: -6.0327
• SlogP: 4.62021
• Reactive groups: 1

Topological Properties

• Globularity: 0.0488662
• Sterimol/B1: 1.969
• Sterimol/B2: 3.45781
• Sterimol/B3: 5.29746
• Sterimol/B4: 13.3891
• Sterimol/L: 18.9024

Surface and Volume Properties

• Accessible surface: 934.981
• Positive charged surface: 613.288
• Negative charged surface: 321.693
• Volume: 591.5
• Hydrophobic surface: 717.462
• Hydrophilic surface: 217.519

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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