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| SMILES: | S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15+,16+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.1456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.427 g/mol | logS: -4.7289 | SlogP: 2.95077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0946939 | Sterimol/B1: 2.1562 | Sterimol/B2: 3.87106 | Sterimol/B3: 4.34994 | |||
| Sterimol/B4: 5.15554 | Sterimol/L: 16.6166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.819 | Positive charged surface: 294.134 | Negative charged surface: 243.684 | Volume: 309.625 | |||
| Hydrophobic surface: 358.33 | Hydrophilic surface: 179.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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