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| SMILES: | O1C(COC(=O)Nc2c3c(ccc2)cccc3)C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C21H21N3O6/c1-12-10-24(20(27)23-19(12)26)18-9-16(25)17(30-18)11-29-21(28)22-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,10,16-18,25H,9,11H2,1H3,(H,22,28)(H,23,26,27)/t16-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.6098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.414 g/mol | logS: -4.44658 | SlogP: 2.3198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440979 | Sterimol/B1: 2.17749 | Sterimol/B2: 2.2164 | Sterimol/B3: 4.59755 | |||
| Sterimol/B4: 9.69471 | Sterimol/L: 18.0988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.218 | Positive charged surface: 408.925 | Negative charged surface: 257.499 | Volume: 366.75 | |||
| Hydrophobic surface: 464.105 | Hydrophilic surface: 212.113 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.