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| SMILES: | P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)[O-] |
| InChI: | InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/p-1/t6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-35.16 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.187 g/mol | logS: -0.84857 | SlogP: -1.6294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144237 | Sterimol/B1: 2.44168 | Sterimol/B2: 3.48411 | Sterimol/B3: 3.6771 | |||
| Sterimol/B4: 7.23768 | Sterimol/L: 11.9304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.407 | Positive charged surface: 251.116 | Negative charged surface: 189.291 | Volume: 231.875 | |||
| Hydrophobic surface: 217.509 | Hydrophilic surface: 222.898 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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