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| SMILES: | O=C(C)C1CCC2C3C(CCC12C)C1(C(CC([NH3+])CC1)CC3)C |
| InChI: | InChI=1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15-,16+,17-,18+,19+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.0118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.525 g/mol | logS: -6.07346 | SlogP: 3.8448 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190852 | Sterimol/B1: 2.33117 | Sterimol/B2: 2.84412 | Sterimol/B3: 5.52725 | |||
| Sterimol/B4: 7.49118 | Sterimol/L: 13.8008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.081 | Positive charged surface: 441.237 | Negative charged surface: 108.844 | Volume: 351.5 | |||
| Hydrophobic surface: 432.524 | Hydrophilic surface: 117.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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