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| SMILES: | O=C(NC1CCCc2c1cccc2)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C19H23NO3/c21-18(16-12-8-9-13(10-12)17(16)19(22)23)20-15-7-3-5-11-4-1-2-6-14(11)15/h1-2,4,6,12-13,15-17H,3,5,7-10H2,(H,20,21)(H,22,23)/p-1/t12-,13+,15-,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.5674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.389 g/mol | logS: -4.19712 | SlogP: 1.68787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0987104 | Sterimol/B1: 2.87498 | Sterimol/B2: 3.662 | Sterimol/B3: 4.56799 | |||
| Sterimol/B4: 7.20795 | Sterimol/L: 14.56 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.437 | Positive charged surface: 351.063 | Negative charged surface: 181.375 | Volume: 304.125 | |||
| Hydrophobic surface: 446.542 | Hydrophilic surface: 85.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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