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| SMILES: | s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C21H25NO6S/c1-4-27-20(26)16-12-8-21(2,3)28-9-13(12)29-18(16)22-17(23)14-10-5-6-11(7-10)15(14)19(24)25/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,22,23)(H,24,25)/p-1/t10-,11+,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.9041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.49 g/mol | logS: -3.96926 | SlogP: 2.16917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743346 | Sterimol/B1: 2.53022 | Sterimol/B2: 2.66316 | Sterimol/B3: 4.81171 | |||
| Sterimol/B4: 9.32324 | Sterimol/L: 16.838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.716 | Positive charged surface: 417.228 | Negative charged surface: 216.488 | Volume: 379.5 | |||
| Hydrophobic surface: 432.916 | Hydrophilic surface: 200.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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