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| SMILES: | O=C1\C=C\C2C(CCC2)C\C=C/C(=O)NCCC(NC(=O)C1)C(OC)=O |
| InChI: | InChI=1/C19H26N2O5/c1-26-19(25)16-10-11-20-17(23)7-3-6-13-4-2-5-14(13)8-9-15(22)12-18(24)21-16/h3,7-9,13-14,16H,2,4-6,10-12H2,1H3,(H,20,23)(H,21,24)/b7-3-,9-8+/t13-,14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=179.243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.426 g/mol | logS: -4.26895 | SlogP: 1.0421 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0816625 | Sterimol/B1: 2.36651 | Sterimol/B2: 4.95432 | Sterimol/B3: 5.0044 | |||
| Sterimol/B4: 6.18355 | Sterimol/L: 15.9159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.241 | Positive charged surface: 435.284 | Negative charged surface: 143.958 | Volume: 343.125 | |||
| Hydrophobic surface: 422.694 | Hydrophilic surface: 156.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.