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| SMILES: | O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C |
| InChI: | InChI=1/C24H42N2O6/c1-4-11-25-22(31)32-20-9-10-23(2)17(13-21(30)26-12-5-6-16(26)14-27)18(29)7-8-19(23)24(20,3)15-28/h16-20,27-29H,4-15H2,1-3H3,(H,25,31)/t16-,17+,18+,19-,20+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=180.42 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.608 g/mol | logS: -2.38924 | SlogP: 2.0504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0728579 | Sterimol/B1: 2.48457 | Sterimol/B2: 3.6518 | Sterimol/B3: 4.34118 | |||
| Sterimol/B4: 8.4957 | Sterimol/L: 21.2747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.624 | Positive charged surface: 592.142 | Negative charged surface: 150.482 | Volume: 445 | |||
| Hydrophobic surface: 518.678 | Hydrophilic surface: 223.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.