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| SMILES: | S(Oc1cc(ccc1O)CC([NH3+])C(=O)[O-])(=O)(=O)[O-] |
| InChI: | InChI=1/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/p-1/t6-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.8254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.245 g/mol | logS: -1.23559 | SlogP: -2.86593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114692 | Sterimol/B1: 2.7822 | Sterimol/B2: 3.03949 | Sterimol/B3: 3.82211 | |||
| Sterimol/B4: 6.50099 | Sterimol/L: 12.9653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 432.372 | Positive charged surface: 186.773 | Negative charged surface: 245.599 | Volume: 208.5 | |||
| Hydrophobic surface: 149.257 | Hydrophilic surface: 283.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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