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| SMILES: | O1C(COC2OCCCC2)C(OC2OCCCC2)C(OC2OCCCC2)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C24H37N3O8/c25-17-10-11-27(24(28)26-17)23-22(35-20-9-3-6-14-31-20)21(34-19-8-2-5-13-30-19)16(33-23)15-32-18-7-1-4-12-29-18/h10-11,16,18-23H,1-9,12-15H2,(H2,25,26,28)/t16-,18+,19+,20+,21+,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.573 g/mol | logS: -3.44051 | SlogP: 2.3846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0950754 | Sterimol/B1: 2.48274 | Sterimol/B2: 3.14129 | Sterimol/B3: 5.36157 | |||
| Sterimol/B4: 11.1125 | Sterimol/L: 17.0302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.192 | Positive charged surface: 599.304 | Negative charged surface: 164.888 | Volume: 462.5 | |||
| Hydrophobic surface: 616.824 | Hydrophilic surface: 147.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.