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| SMILES: | S(OCC(O)C(O)C(OC1OC(=CC(O)C1O)C(=O)[O-])C(NC(=O)C)C=O)(=O)(= O)[O-] |
| InChI: | InChI=1/C14H21NO14S/c1-5(17)15-6(3-16)12(10(20)8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26)/p-2/t6-,7+,8+,10+,11+,12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.365 g/mol | logS: -0.36022 | SlogP: -6.0143 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.219534 | Sterimol/B1: 2.17252 | Sterimol/B2: 3.00749 | Sterimol/B3: 6.34862 | |||
| Sterimol/B4: 10.333 | Sterimol/L: 14.6315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.714 | Positive charged surface: 314.585 | Negative charged surface: 327.129 | Volume: 342.875 | |||
| Hydrophobic surface: 222.453 | Hydrophilic surface: 419.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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