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| SMILES: | O=C(NC1CCCCC1C)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C15H19NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=21.742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.313 g/mol | logS: -3.43377 | SlogP: 1.3586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16148 | Sterimol/B1: 2.49232 | Sterimol/B2: 3.17774 | Sterimol/B3: 5.52095 | |||
| Sterimol/B4: 5.81522 | Sterimol/L: 13.3395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.949 | Positive charged surface: 289.252 | Negative charged surface: 177.697 | Volume: 258.25 | |||
| Hydrophobic surface: 367.149 | Hydrophilic surface: 99.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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