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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1[NH3+])(=O)([O-])[O-] |
| InChI: | InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-94.5386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.218 g/mol | logS: -0.09304 | SlogP: -4.0574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102617 | Sterimol/B1: 2.19389 | Sterimol/B2: 3.02466 | Sterimol/B3: 3.85147 | |||
| Sterimol/B4: 7.20854 | Sterimol/L: 14.7534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.498 | Positive charged surface: 269.454 | Negative charged surface: 216.043 | Volume: 249.5 | |||
| Hydrophobic surface: 198.937 | Hydrophilic surface: 286.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 1 | |||
| 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: 0 | ||||
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