NCID-ZINC05542229

MMsINC code: MMs02472485

• Type: Neutral
• Formula: C₃₄H₃₆N₄O₆
• SMILES: OC(=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)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-

Potential Energy
Epot(MMFF94)=171.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.684 g/mol
• logS: -5.71926
• SlogP: 4.83871
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517707
• Sterimol/B1: 3.09063
• Sterimol/B2: 3.4738
• Sterimol/B3: 5.1362
• Sterimol/B4: 11.3614
• Sterimol/L: 18.104

Surface and Volume Properties

• Accessible surface: 839.966
• Positive charged surface: 485.869
• Negative charged surface: 354.096
• Volume: 563.625
• Hydrophobic surface: 550.265
• Hydrophilic surface: 289.701

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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