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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-19.0763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.194 g/mol | logS: -0.22353 | SlogP: -3.307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780884 | Sterimol/B1: 3.02667 | Sterimol/B2: 3.064 | Sterimol/B3: 3.10066 | |||
| Sterimol/B4: 7.26016 | Sterimol/L: 13.0566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.201 | Positive charged surface: 237.207 | Negative charged surface: 240.994 | Volume: 245.75 | |||
| Hydrophobic surface: 191.202 | Hydrophilic surface: 286.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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