NCID-ZINC05542229

MMsINC code: MMs02472486

• Type: Ionized
• Formula: C₃₄H₃₃N₄O₆-3
• SMILES: O=C([O-])c1c=2[nH]c(=CC3=NC(=Cc4[nH]c(C=C5N=C(C(CCC(=O)[O-])=C5C)C=2CC(=O)[O-])c(C)c4CC)C(C)=C3CC)c1C
• InChI: InChI=1/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h12-14,35,38H,7-11H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/p-3/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-

Potential Energy
Epot(MMFF94)=114.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.66 g/mol
• logS: -6.50061
• SlogP: 0.83461
• Reactive groups: 0

Topological Properties

• Globularity: 0.145081
• Sterimol/B1: 3.37481
• Sterimol/B2: 4.13032
• Sterimol/B3: 7.47742
• Sterimol/B4: 12.0303
• Sterimol/L: 16.7747

Surface and Volume Properties

• Accessible surface: 853.797
• Positive charged surface: 461.378
• Negative charged surface: 392.419
• Volume: 560.125
• Hydrophobic surface: 557.266
• Hydrophilic surface: 296.531

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 6
• 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