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| SMILES: | S(OCC1OC(Oc2cc3OC(=O)C=C(c3cc2)C)C(NC(=O)C)C(O)C1O)(=O)(=O)[ O-] |
| InChI: | InChI=1/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26)/p-1/t13-,15+,16+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.0317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.42 g/mol | logS: -3.44547 | SlogP: -1.1841 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0907137 | Sterimol/B1: 3.17238 | Sterimol/B2: 4.97652 | Sterimol/B3: 6.03804 | |||
| Sterimol/B4: 6.91183 | Sterimol/L: 15.9456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.184 | Positive charged surface: 328.978 | Negative charged surface: 306.206 | Volume: 367 | |||
| Hydrophobic surface: 359.723 | Hydrophilic surface: 275.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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