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| SMILES: | O=C1N(c2ccc(cc2NC(CC)CC)C(O)=O)C(CC1)(CO)CO |
| InChI: | InChI=1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25) |
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Potential Energy Epot(MMFF94)=121.277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.415 g/mol | logS: -2.13225 | SlogP: 1.8355 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.379528 | Sterimol/B1: 2.34111 | Sterimol/B2: 2.97408 | Sterimol/B3: 7.42513 | |||
| Sterimol/B4: 8.13003 | Sterimol/L: 11.932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.964 | Positive charged surface: 391.653 | Negative charged surface: 178.311 | Volume: 337.25 | |||
| Hydrophobic surface: 324.24 | Hydrophilic surface: 245.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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