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| SMILES: | P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5+,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=11.5612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.172 g/mol | logS: 0.93686 | SlogP: -5.2948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170647 | Sterimol/B1: 2.79076 | Sterimol/B2: 2.96006 | Sterimol/B3: 4.39089 | |||
| Sterimol/B4: 5.43348 | Sterimol/L: 13.7918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.039 | Positive charged surface: 229.105 | Negative charged surface: 210.934 | Volume: 222.5 | |||
| Hydrophobic surface: 176.193 | Hydrophilic surface: 263.846 | |||||
| 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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