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| SMILES: | O1C2C(C(C[NH2+]CCCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C21H35NO3/c1-4-5-6-7-11-22-13-16-18-17(25-20(16)24)12-15-10-8-9-14(2)21(15,3)19(18)23/h10,14,16-19,22-23H,4-9,11-13H2,1-3H3/p+1/t14-,16-,17-,18+,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.8118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.523 g/mol | logS: -3.67585 | SlogP: 2.4151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685715 | Sterimol/B1: 4.26029 | Sterimol/B2: 4.34599 | Sterimol/B3: 4.46496 | |||
| Sterimol/B4: 5.49547 | Sterimol/L: 19.5546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.383 | Positive charged surface: 501.142 | Negative charged surface: 146.241 | Volume: 375.5 | |||
| Hydrophobic surface: 484.573 | Hydrophilic surface: 162.81 | |||||
| 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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