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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O5/c1-11(17(24)25)21-16(23)15(22-18(26)27-19(2,3)4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t11-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.9355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.417 g/mol | logS: -3.6969 | SlogP: 0.85827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100096 | Sterimol/B1: 2.36724 | Sterimol/B2: 2.96617 | Sterimol/B3: 4.31447 | |||
| Sterimol/B4: 11.5901 | Sterimol/L: 15.2726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.589 | Positive charged surface: 386.87 | Negative charged surface: 254.335 | Volume: 357.5 | |||
| Hydrophobic surface: 403.289 | Hydrophilic surface: 242.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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