FDA-ZINC03830930

MMsINC code: MMs01726846

• Type: Neutral
• Formula: C₄₂H₃₀N₆O₁₂
• SMILES: O(C(=O)c1cccnc1)C1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1
• InChI: InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36+

Potential Energy
Epot(MMFF94)=228.865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 810.732 g/mol
• logS: -5.24696
• SlogP: 3.7236
• Reactive groups: 0

Topological Properties

• Globularity: 0.349296
• Sterimol/B1: 2.43084
• Sterimol/B2: 5.6122
• Sterimol/B3: 7.64273
• Sterimol/B4: 15.5752
• Sterimol/L: 19.9746

Surface and Volume Properties

• Accessible surface: 1072.24
• Positive charged surface: 690.799
• Negative charged surface: 381.443
• Volume: 707.375
• Hydrophobic surface: 871.84
• Hydrophilic surface: 200.4

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0