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| SMILES: | S=P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)Nc1ccccc1 |
| InChI: | InChI=1/C16H18N3O5PS/c1-10-8-19(16(21)17-15(10)20)14-7-12-13(23-14)9-22-25(26,24-12)18-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,26)(H,17,20,21)/t12-,13+,14-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=30.8909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.376 g/mol | logS: -3.6421 | SlogP: 2.309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375152 | Sterimol/B1: 3.01484 | Sterimol/B2: 3.28488 | Sterimol/B3: 4.92876 | |||
| Sterimol/B4: 5.06114 | Sterimol/L: 19.0545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.57 | Positive charged surface: 339.543 | Negative charged surface: 257.027 | Volume: 327.625 | |||
| Hydrophobic surface: 392.138 | Hydrophilic surface: 204.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.