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| SMILES: | ClC(Cl)(Cl)COC(=O)NC1C(O)C2OC(OCC2OC1OCc1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C23H24Cl3NO7/c24-23(25,26)13-32-22(29)27-17-18(28)19-16(12-31-20(34-19)15-9-5-2-6-10-15)33-21(17)30-11-14-7-3-1-4-8-14/h1-10,16-21,28H,11-13H2,(H,27,29)/t16-,17+,18+,19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.804 g/mol | logS: -6.21065 | SlogP: 4.65 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0986281 | Sterimol/B1: 2.61585 | Sterimol/B2: 3.93506 | Sterimol/B3: 5.42555 | |||
| Sterimol/B4: 9.95412 | Sterimol/L: 20.0689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.571 | Positive charged surface: 414.65 | Negative charged surface: 379.92 | Volume: 448.5 | |||
| Hydrophobic surface: 522.447 | Hydrophilic surface: 272.124 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.