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| SMILES: | P(OCC1OC(N2C(=O)CC(=O)NC2=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/p-2/t3-,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-35.5153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.165 g/mol | logS: 0.20107 | SlogP: -5.3233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114956 | Sterimol/B1: 2.28336 | Sterimol/B2: 3.58655 | Sterimol/B3: 3.85315 | |||
| Sterimol/B4: 5.70493 | Sterimol/L: 15.2279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 457.101 | Positive charged surface: 228.666 | Negative charged surface: 228.435 | Volume: 236.375 | |||
| Hydrophobic surface: 140.266 | Hydrophilic surface: 316.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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