PUBCHEM-ZINC04878523

MMsINC code: MMs03181241

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₁₀
• SMILES: O(C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)c1nc2c(n1C(=O)C)cccc2)c1nc2c(n1C(=O)C)cccc2)C(=O)C
• InChI: InChI=1/C30H30N4O10/c1-15(35)33-23-13-9-7-11-21(23)31-29(33)27(43-19(5)39)25(41-17(3)37)26(42-18(4)38)28(44-20(6)40)30-32-22-12-8-10-14-24(22)34(30)16(2)36/h7-14,25-28H,1-6H3/t25-,26+,27-,28+

Potential Energy
Epot(MMFF94)=143.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.588 g/mol
• logS: -5.86886
• SlogP: 3.6692
• Reactive groups: 0

Topological Properties

• Globularity: 0.230713
• Sterimol/B1: 3.16013
• Sterimol/B2: 5.56505
• Sterimol/B3: 7.14309
• Sterimol/B4: 8.94816
• Sterimol/L: 19.546

Surface and Volume Properties

• Accessible surface: 822.585
• Positive charged surface: 471.308
• Negative charged surface: 351.277
• Volume: 538.625
• Hydrophobic surface: 703.835
• Hydrophilic surface: 118.75

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0