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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CC(O)(C)c2ccccc2)CC)C1=O |
| InChI: | InChI=1/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/p+1/t20-,21-,22+,23-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.3022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.594 g/mol | logS: -5.48142 | SlogP: 3.4246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0616005 | Sterimol/B1: 2.57835 | Sterimol/B2: 2.79907 | Sterimol/B3: 4.77037 | |||
| Sterimol/B4: 7.611 | Sterimol/L: 19.8512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.003 | Positive charged surface: 480.032 | Negative charged surface: 208.971 | Volume: 434.625 | |||
| Hydrophobic surface: 553.723 | Hydrophilic surface: 135.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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