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| SMILES: | O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(NC(=O)C)CC3)C2(COC1COC)C)C |
| InChI: | InChI=1/C24H40N2O6/c1-15(27)25-16-8-10-26(12-16)21(29)11-17-18(28)5-6-19-23(17,2)9-7-20-24(19,3)14-31-22(32-20)13-30-4/h16-20,22,28H,5-14H2,1-4H3,(H,25,27)/t16-,17+,18+,19-,20+,22+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=135.602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.592 g/mol | logS: -2.4516 | SlogP: 1.6949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424032 | Sterimol/B1: 3.32197 | Sterimol/B2: 3.53236 | Sterimol/B3: 3.90964 | |||
| Sterimol/B4: 6.61625 | Sterimol/L: 23.0866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.9 | Positive charged surface: 584.135 | Negative charged surface: 149.765 | Volume: 441.75 | |||
| Hydrophobic surface: 574.415 | Hydrophilic surface: 159.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.