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| SMILES: | O1CC1(C(=O)C(NC(=O)C(NC(=O)CCCCC(C)C)CO)CC(C)=C)CO |
| InChI: | InChI=1/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15-,16+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.8465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.5 g/mol | logS: -3.96066 | SlogP: 0.4613 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0512041 | Sterimol/B1: 3.89134 | Sterimol/B2: 3.95167 | Sterimol/B3: 4.60837 | |||
| Sterimol/B4: 6.1185 | Sterimol/L: 21.703 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.599 | Positive charged surface: 512.219 | Negative charged surface: 204.38 | Volume: 400.875 | |||
| Hydrophobic surface: 478.79 | Hydrophilic surface: 237.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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.