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| SMILES: | O1C(C(NC(=O)C(N)C(C(O)c2[nH+]cc([O-])cc2)C)C(=O)[O-])C(O)C(O )C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/p-1/t7-,11+,12+,13+,14-,15+,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.6252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.437 g/mol | logS: -0.9322 | SlogP: -4.5163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736721 | Sterimol/B1: 3.01573 | Sterimol/B2: 3.44323 | Sterimol/B3: 5.7026 | |||
| Sterimol/B4: 6.55215 | Sterimol/L: 20.9566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.469 | Positive charged surface: 400.639 | Negative charged surface: 310.83 | Volume: 410.25 | |||
| Hydrophobic surface: 302.732 | Hydrophilic surface: 408.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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