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| SMILES: | S(OC1CC2=CCC3C4CC(O)C(O)C4(CCC3C2(CC1)C)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H30O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-17,20-21H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.501 g/mol | logS: -3.76159 | SlogP: 2.1263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125974 | Sterimol/B1: 2.16571 | Sterimol/B2: 2.5066 | Sterimol/B3: 5.88403 | |||
| Sterimol/B4: 6.26545 | Sterimol/L: 15.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.672 | Positive charged surface: 351.554 | Negative charged surface: 214.117 | Volume: 349.75 | |||
| Hydrophobic surface: 336.827 | Hydrophilic surface: 228.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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