LOPAC-ZINC04475059

MMsINC code: MMs02126222

• Type: Neutral
• Formula: C₂₈H₃₂N₈O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccc(cc3)CC(=O)Nc3ccc(cc3)CC(=O)NCCN)c2nc1
• InChI: InChI=1/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24+,25-,28-/m1/s1

Potential Energy
Epot(MMFF94)=173.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.614 g/mol
• logS: -4.79254
• SlogP: 0.07544
• Reactive groups: 0

Topological Properties

• Globularity: 0.01847
• Sterimol/B1: 3.11484
• Sterimol/B2: 3.55095
• Sterimol/B3: 4.73602
• Sterimol/B4: 8.25513
• Sterimol/L: 29.763

Surface and Volume Properties

• Accessible surface: 944.424
• Positive charged surface: 699.977
• Negative charged surface: 244.447
• Volume: 524.625
• Hydrophobic surface: 559.273
• Hydrophilic surface: 385.151

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0