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| SMILES: | P(OCC1OC(C2=CNC(=O)NC2=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5+,6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=3.50316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.166 g/mol | logS: -0.03712 | SlogP: -5.026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142664 | Sterimol/B1: 2.50964 | Sterimol/B2: 4.17996 | Sterimol/B3: 4.72944 | |||
| Sterimol/B4: 5.10936 | Sterimol/L: 14.8106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.06 | Positive charged surface: 225.736 | Negative charged surface: 252.324 | Volume: 231.125 | |||
| Hydrophobic surface: 118.725 | Hydrophilic surface: 359.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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