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| SMILES: | S(CCC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)[O-])C |
| InChI: | InChI=1/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)/p-1/t5-,6+,7+,8+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.0787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.346 g/mol | logS: -0.20035 | SlogP: -4.5899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161766 | Sterimol/B1: 2.40549 | Sterimol/B2: 3.53135 | Sterimol/B3: 4.71485 | |||
| Sterimol/B4: 8.90975 | Sterimol/L: 14.0536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.055 | Positive charged surface: 325.056 | Negative charged surface: 217.999 | Volume: 277 | |||
| Hydrophobic surface: 234.269 | Hydrophilic surface: 308.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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