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| SMILES: | O(C)c1cc2CCC3C4CCC(O)(CC[NH3+])C4(CCC3c2cc1)C |
| InChI: | InChI=1/C21H31NO2/c1-20-9-7-17-16-6-4-15(24-2)13-14(16)3-5-18(17)19(20)8-10-21(20,23)11-12-22/h4,6,13,17-19,23H,3,5,7-12,22H2,1-2H3/p+1/t17-,18-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.6654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.492 g/mol | logS: -4.49946 | SlogP: 2.91437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.071056 | Sterimol/B1: 1.969 | Sterimol/B2: 4.00351 | Sterimol/B3: 4.74862 | |||
| Sterimol/B4: 5.79002 | Sterimol/L: 18.7346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.345 | Positive charged surface: 475.748 | Negative charged surface: 109.597 | Volume: 349.5 | |||
| Hydrophobic surface: 456.917 | Hydrophilic surface: 128.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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