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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/C15H22NO14S/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/h3-4,6-8,11-13,15,18-19,22H,2,5H2,1H3,(H,16,20)(H,23,24)(H,25,26,27)/q-1/p-2/t6-,7+,8+,11-,12+,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.6609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.384 g/mol | logS: -0.63351 | SlogP: -5.186 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.127836 | Sterimol/B1: 3.3052 | Sterimol/B2: 5.36765 | Sterimol/B3: 6.24684 | |||
| Sterimol/B4: 6.84697 | Sterimol/L: 16.4491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.279 | Positive charged surface: 318.312 | Negative charged surface: 362.968 | Volume: 362.375 | |||
| Hydrophobic surface: 210.259 | Hydrophilic surface: 471.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 6 | 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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