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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(CC(=O)[O-])C(=O)N |
| InChI: | InChI=1/C19H24N4O7/c1-9-2-4-11(5-3-9)21-19(30)23-12-6-10(7-14(24)16(12)27)18(29)22-13(17(20)28)8-15(25)26/h2-6,12-14,16,24,27H,7-8H2,1H3,(H2,20,28)(H,22,29)(H,25,26)(H2,21,23,30)/p-1/t12-,13-,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.4506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.414 g/mol | logS: -2.63254 | SlogP: -2.35288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0981311 | Sterimol/B1: 2.63192 | Sterimol/B2: 4.43487 | Sterimol/B3: 5.42928 | |||
| Sterimol/B4: 7.91165 | Sterimol/L: 19.3217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.896 | Positive charged surface: 406.622 | Negative charged surface: 284.274 | Volume: 374.375 | |||
| Hydrophobic surface: 347.926 | Hydrophilic surface: 342.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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