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| SMILES: | Clc1nc(nc2n(cnc12)C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 )NC(=O)C |
| InChI: | InChI=1/C33H32ClN5O5/c1-22(40)36-33-37-30(34)27-31(38-33)39(21-35-27)32-29(43-19-25-15-9-4-10-16-25)28(42-18-24-13-7-3-8-14-24)26(44-32)20-41-17-23-11-5-2-6-12-23/h2-16,21,26,28-29,32H,17-20H2,1H3,(H,36,37,38,40)/t26-,28+,29-,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=163.683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.102 g/mol | logS: -9.12652 | SlogP: 6.6178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14942 | Sterimol/B1: 2.38351 | Sterimol/B2: 4.75098 | Sterimol/B3: 8.01944 | |||
| Sterimol/B4: 11.5791 | Sterimol/L: 17.6064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 967.13 | Positive charged surface: 549.291 | Negative charged surface: 417.84 | Volume: 571.5 | |||
| Hydrophobic surface: 824.093 | Hydrophilic surface: 143.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.