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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C18H24N2O3/c1-3-12(2)17(18(22)23)20-16(21)10-6-7-13-11-19-15-9-5-4-8-14(13)15/h4-5,8-9,11-12,17,19H,3,6-7,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.4319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.393 g/mol | logS: -3.46833 | SlogP: 1.77137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771386 | Sterimol/B1: 2.21266 | Sterimol/B2: 3.7526 | Sterimol/B3: 5.54933 | |||
| Sterimol/B4: 6.25362 | Sterimol/L: 17.3311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.799 | Positive charged surface: 371.681 | Negative charged surface: 227.066 | Volume: 321.5 | |||
| Hydrophobic surface: 412.65 | Hydrophilic surface: 191.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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