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| SMILES: | O=C1N(CCOCC(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C)C(=O)c2c1c ccc2 |
| InChI: | InChI=1/C20H23N3O9/c1-11(17(27)22-14(20(30)31)6-7-16(25)26)21-15(24)10-32-9-8-23-18(28)12-4-2-3-5-13(12)19(23)29/h2-5,11,14H,6-10H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,30,31)/p-2/t11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.5583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.4 g/mol | logS: -3.34599 | SlogP: -3.4313 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419042 | Sterimol/B1: 2.27609 | Sterimol/B2: 2.8225 | Sterimol/B3: 5.02914 | |||
| Sterimol/B4: 8.10312 | Sterimol/L: 20.4173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.587 | Positive charged surface: 408.057 | Negative charged surface: 328.53 | Volume: 388.625 | |||
| Hydrophobic surface: 394.628 | Hydrophilic surface: 341.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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