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| SMILES: | O=C1N(C2CCC3C4CCC(C(C(=O)[O-])C)C4(CCC3C2(CC1)C)C)C |
| InChI: | InChI=1/C22H35NO3/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2/h13-18H,5-12H2,1-4H3,(H,25,26)/p-1/t13-,14+,15+,16+,17-,18+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.5285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.518 g/mol | logS: -5.25589 | SlogP: 2.852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130921 | Sterimol/B1: 2.46758 | Sterimol/B2: 4.05861 | Sterimol/B3: 4.48542 | |||
| Sterimol/B4: 6.491 | Sterimol/L: 16.211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.654 | Positive charged surface: 385.342 | Negative charged surface: 173.312 | Volume: 374.125 | |||
| Hydrophobic surface: 406.877 | Hydrophilic surface: 151.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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