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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H22N2O3/c1-11(2)16(17(21)22)19-15(20)9-5-6-12-10-18-14-8-4-3-7-13(12)14/h3-4,7-8,10-11,16,18H,5-6,9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.6686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.366 g/mol | logS: -2.95311 | SlogP: 1.38127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580179 | Sterimol/B1: 2.48218 | Sterimol/B2: 4.5681 | Sterimol/B3: 4.779 | |||
| Sterimol/B4: 4.8164 | Sterimol/L: 17.051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.56 | Positive charged surface: 350.443 | Negative charged surface: 220.546 | Volume: 304.75 | |||
| Hydrophobic surface: 383.331 | Hydrophilic surface: 192.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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