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| SMILES: | S(OCC1OC(O)C(N)C(O)C1O)(=O)(=O)[O-] |
| InChI: | InChI=1/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.7548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.227 g/mol | logS: 0.80688 | SlogP: -3.7705 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744951 | Sterimol/B1: 3.07291 | Sterimol/B2: 3.08599 | Sterimol/B3: 3.97731 | |||
| Sterimol/B4: 5.05548 | Sterimol/L: 12.5504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 416.386 | Positive charged surface: 218.163 | Negative charged surface: 198.224 | Volume: 187 | |||
| Hydrophobic surface: 96.659 | Hydrophilic surface: 319.727 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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