CHEMSTAR-ZINC04016396

MMsINC code: MMs01087458

• Type: Neutral
• Formula: C₃₆H₅₂N₄O₁₀
• SMILES: O1CCN(CCOCCOCCN(CCOCC1)C(=O)C(NC(OCc1ccccc1)=O)CC)C(=O)C(NC(OCc1ccccc1)=O)CC
• InChI: InChI=1/C36H52N4O10/c1-3-31(37-35(43)49-27-29-11-7-5-8-12-29)33(41)39-15-19-45-23-25-47-21-17-40(18-22-48-26-24-46-20-16-39)34(42)32(4-2)38-36(44)50-28-30-13-9-6-10-14-30/h5-14,31-32H,3-4,15-28H2,1-2H3,(H,37,43)(H,38,44)/t31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=209.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 700.83 g/mol
• logS: -5.53564
• SlogP: 3.6664
• Reactive groups: 0

Topological Properties

• Globularity: 0.111859
• Sterimol/B1: 2.58818
• Sterimol/B2: 2.70419
• Sterimol/B3: 9.12214
• Sterimol/B4: 9.19629
• Sterimol/L: 28.4518

Surface and Volume Properties

• Accessible surface: 1119.84
• Positive charged surface: 802.471
• Negative charged surface: 317.368
• Volume: 678.875
• Hydrophobic surface: 923.574
• Hydrophilic surface: 196.266

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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