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| SMILES: | O=C(NCC(C)c1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C17H23NO3/c1-12(13-7-3-2-4-8-13)11-18-16(19)14-9-5-6-10-15(14)17(20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=19.4323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.367 g/mol | logS: -3.14632 | SlogP: 1.4626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663015 | Sterimol/B1: 2.28602 | Sterimol/B2: 3.87162 | Sterimol/B3: 5.13946 | |||
| Sterimol/B4: 5.14623 | Sterimol/L: 16.5243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.689 | Positive charged surface: 349.226 | Negative charged surface: 190.463 | Volume: 289.875 | |||
| Hydrophobic surface: 434.109 | Hydrophilic surface: 105.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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