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| SMILES: | S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(=O)[O-] |
| InChI: | InChI=1/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/p-1/t8-,9-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-11.8012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.385 g/mol | logS: -1.97356 | SlogP: -0.1387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042205 | Sterimol/B1: 2.63803 | Sterimol/B2: 2.87006 | Sterimol/B3: 4.20285 | |||
| Sterimol/B4: 8.10464 | Sterimol/L: 18.7523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.984 | Positive charged surface: 424.572 | Negative charged surface: 172.413 | Volume: 297.5 | |||
| Hydrophobic surface: 375.337 | Hydrophilic surface: 221.647 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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