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| SMILES: | S(OCC(O)C(OC1OC(=CC(O)C1O)C(=O)[O-])C(O)C(NC(=O)CC)C=O)(=O)( =O)[O-] |
| InChI: | InChI=1/C15H23NO14S/c1-2-10(20)16-6(4-17)11(21)13(8(19)5-28-31(25,26)27)30-15-12(22)7(18)3-9(29-15)14(23)24/h3-4,6-8,11-13,15,18-19,21-22H,2,5H2,1H3,(H,16,20)(H,23,24)(H,25,26,27)/p-2/t6-,7+,8+,11+,12+,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.3598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.392 g/mol | logS: -0.56199 | SlogP: -5.6242 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.242738 | Sterimol/B1: 2.34718 | Sterimol/B2: 5.8191 | Sterimol/B3: 6.62657 | |||
| Sterimol/B4: 7.21201 | Sterimol/L: 14.8287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.187 | Positive charged surface: 306.463 | Negative charged surface: 296.724 | Volume: 360.625 | |||
| Hydrophobic surface: 193.822 | Hydrophilic surface: 409.365 | |||||
| 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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