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| SMILES: | P1(OC2C(OC(N3C=CC(=O)NC3=O)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/p-1/t4-,6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.4593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.159 g/mol | logS: -0.42731 | SlogP: -3.0487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136551 | Sterimol/B1: 2.55991 | Sterimol/B2: 3.38154 | Sterimol/B3: 3.88876 | |||
| Sterimol/B4: 6.22897 | Sterimol/L: 13.4941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.248 | Positive charged surface: 218.249 | Negative charged surface: 221.999 | Volume: 221 | |||
| Hydrophobic surface: 146.623 | Hydrophilic surface: 293.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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