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| SMILES: | P(OCC1OC(C(O)C1O)c1cc(ccc1)C(=O)N)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H16NO8P/c13-12(16)7-3-1-2-6(4-7)11-10(15)9(14)8(21-11)5-20-22(17,18)19/h1-4,8-11,14-15H,5H2,(H2,13,16)(H2,17,18,19)/p-2/t8-,9-,10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.3604 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.217 g/mol | logS: -1.22504 | SlogP: -3.1822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0697946 | Sterimol/B1: 2.54012 | Sterimol/B2: 3.04092 | Sterimol/B3: 3.94407 | |||
| Sterimol/B4: 6.80164 | Sterimol/L: 16.0841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.422 | Positive charged surface: 244.184 | Negative charged surface: 247.238 | Volume: 258.375 | |||
| Hydrophobic surface: 199.145 | Hydrophilic surface: 292.277 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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