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| SMILES: | O1CC(N(C(=O)C2CCCC2)C12CC(CCC2)C)C(=O)NCc1cc2OCOc2cc1 |
| InChI: | InChI=1/C24H32N2O5/c1-16-5-4-10-24(12-16)26(23(28)18-6-2-3-7-18)19(14-31-24)22(27)25-13-17-8-9-20-21(11-17)30-15-29-20/h8-9,11,16,18-19H,2-7,10,12-15H2,1H3,(H,25,27)/t16-,19+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.54 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.529 g/mol | logS: -5.22579 | SlogP: 3.6219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0795137 | Sterimol/B1: 2.33069 | Sterimol/B2: 2.33937 | Sterimol/B3: 6.02768 | |||
| Sterimol/B4: 8.57413 | Sterimol/L: 18.2109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.82 | Positive charged surface: 516.526 | Negative charged surface: 188.294 | Volume: 413.75 | |||
| Hydrophobic surface: 575.965 | Hydrophilic surface: 128.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.