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| SMILES: | S(OC1C(O)C=C(OC1OC(C(NC(=O)C)C=O)C(O)C(O)CO)C(=O)[O-])(=O)(= O)[O-] |
| InChI: | InChI=1/C14H21NO14S/c1-5(18)15-6(3-16)11(10(21)8(20)4-17)28-14-12(29-30(24,25)26)7(19)2-9(27-14)13(22)23/h2-3,6-8,10-12,14,17,19-21H,4H2,1H3,(H,15,18)(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)=57.3887 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: 0.391902 | Sterimol/B1: 2.30776 | Sterimol/B2: 5.30033 | Sterimol/B3: 6.03746 | |||
| Sterimol/B4: 10.1654 | Sterimol/L: 12.38 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.181 | Positive charged surface: 289.115 | Negative charged surface: 327.066 | Volume: 343.25 | |||
| Hydrophobic surface: 221.471 | Hydrophilic surface: 394.71 | |||||
| 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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