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| SMILES: | P(OCC1OC(O)C(NC(O)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H18NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h3-13H,2H2,1H3,(H2,14,15,16)/p-2/t3-,4-,5-,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=6.9668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.188 g/mol | logS: 1.34445 | SlogP: -5.503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104237 | Sterimol/B1: 3.13665 | Sterimol/B2: 4.02273 | Sterimol/B3: 4.0648 | |||
| Sterimol/B4: 4.41978 | Sterimol/L: 14.9104 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.783 | Positive charged surface: 251.895 | Negative charged surface: 213.888 | Volume: 229.625 | |||
| Hydrophobic surface: 164.413 | Hydrophilic surface: 301.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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