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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)COc1cc(ccc1)C |
| InChI: | InChI=1/C19H20N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27H,6-7H2,1H3,(H2,21,22,23,26,29)/q-1/t11-,14+,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.3528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.397 g/mol | logS: -3.33714 | SlogP: -0.73718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0317471 | Sterimol/B1: 2.36985 | Sterimol/B2: 2.55921 | Sterimol/B3: 4.76244 | |||
| Sterimol/B4: 9.6911 | Sterimol/L: 19.3472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.224 | Positive charged surface: 419.585 | Negative charged surface: 265.639 | Volume: 369.75 | |||
| Hydrophobic surface: 401.907 | Hydrophilic surface: 283.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | 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: 1 | ||||
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