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| SMILES: | O=C(N1CCCc2c1cccc2)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C17H21NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1,4,6,10,13-14H,2-3,5,7-9,11H2,(H,20,21)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.9158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.351 g/mol | logS: -3.21869 | SlogP: 1.52207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977895 | Sterimol/B1: 3.2278 | Sterimol/B2: 3.37023 | Sterimol/B3: 4.41796 | |||
| Sterimol/B4: 6.47687 | Sterimol/L: 14.2797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.522 | Positive charged surface: 322.417 | Negative charged surface: 176.105 | Volume: 282.375 | |||
| Hydrophobic surface: 412.782 | Hydrophilic surface: 85.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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