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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)=-13.8936 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: 0.0636417 | Sterimol/B1: 2.25071 | Sterimol/B2: 3.18181 | Sterimol/B3: 4.80651 | |||
| Sterimol/B4: 9.40941 | Sterimol/L: 16.2623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.658 | Positive charged surface: 419.833 | Negative charged surface: 177.825 | Volume: 297.75 | |||
| Hydrophobic surface: 366.877 | Hydrophilic surface: 230.781 | |||||
| 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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