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| SMILES: | S(OC1CC2C3CCCC3(CCC2c2c1cc(OC)cc2)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H26O5S/c1-19-8-3-4-17(19)15-11-18(24-25(20,21)22)16-10-12(23-2)5-6-13(16)14(15)7-9-19/h5-6,10,14-15,17-18H,3-4,7-9,11H2,1-2H3,(H,20,21,22)/p-1/t14-,15+,17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.47 g/mol | logS: -6.57399 | SlogP: 4.0123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.188798 | Sterimol/B1: 3.28027 | Sterimol/B2: 3.97611 | Sterimol/B3: 4.49623 | |||
| Sterimol/B4: 7.76991 | Sterimol/L: 14.29 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.158 | Positive charged surface: 352.402 | Negative charged surface: 196.757 | Volume: 336.125 | |||
| Hydrophobic surface: 425.024 | Hydrophilic surface: 124.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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