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| SMILES: | O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCC(CC2)C)C1(CO)C)C |
| InChI: | InChI=1/C24H42N2O5/c1-5-25-22(30)31-20-8-11-23(3)17(14-21(29)26-12-9-16(2)10-13-26)18(28)6-7-19(23)24(20,4)15-27/h16-20,27-28H,5-15H2,1-4H3,(H,25,30)/t17-,18-,19-,20-,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=164.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.609 g/mol | logS: -3.107 | SlogP: 2.9355 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834222 | Sterimol/B1: 3.72009 | Sterimol/B2: 3.79765 | Sterimol/B3: 4.89522 | |||
| Sterimol/B4: 4.94299 | Sterimol/L: 21.5872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.349 | Positive charged surface: 560.5 | Negative charged surface: 152.849 | Volume: 436.25 | |||
| Hydrophobic surface: 500.476 | Hydrophilic surface: 212.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.