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| SMILES: | O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)C C=C)C(=O)N |
| InChI: | InChI=1/C22H30N4O8/c1-5-6-17(25-21(30)34-22(2,3)4)20(29)24-16(19(23)28)11-12-18(27)33-13-14-7-9-15(10-8-14)26(31)32/h5,7-10,16-17H,1,6,11-13H2,2-4H3,(H2,23,28)(H,24,29)(H,25,30)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.502 g/mol | logS: -5.01428 | SlogP: 2.1241 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0464955 | Sterimol/B1: 3.99155 | Sterimol/B2: 4.15128 | Sterimol/B3: 4.15812 | |||
| Sterimol/B4: 10.4679 | Sterimol/L: 21.4061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.437 | Positive charged surface: 463.21 | Negative charged surface: 349.227 | Volume: 441.375 | |||
| Hydrophobic surface: 426.59 | Hydrophilic surface: 385.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.