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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)N1CCCCC1c1cccnc1)(C)C |
| InChI: | InChI=1/C22H30N2O6/c1-21(2)27-15-16(28-21)18-20(30-22(3,4)29-18)26-17(15)19(25)24-11-6-5-9-14(24)13-8-7-10-23-12-13/h7-8,10,12,14-18,20H,5-6,9,11H2,1-4H3/t14-,15-,16+,17-,18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=162.92 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.49 g/mol | logS: -3.38224 | SlogP: 2.6272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115933 | Sterimol/B1: 2.25397 | Sterimol/B2: 2.4679 | Sterimol/B3: 4.70226 | |||
| Sterimol/B4: 10.7192 | Sterimol/L: 13.1156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.021 | Positive charged surface: 427.398 | Negative charged surface: 193.623 | Volume: 388.25 | |||
| Hydrophobic surface: 461.274 | Hydrophilic surface: 159.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.