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| SMILES: | Oc1cc(ccc1)C1(CC[NH+](CC1C)CCC(O)C1CCCCC1)C |
| InChI: | InChI=1/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/p+1/t17-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.3329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.535 g/mol | logS: -4.24899 | SlogP: 2.9059 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645382 | Sterimol/B1: 2.23213 | Sterimol/B2: 2.8405 | Sterimol/B3: 5.16841 | |||
| Sterimol/B4: 6.56131 | Sterimol/L: 19.2684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.769 | Positive charged surface: 494.821 | Negative charged surface: 151.947 | Volume: 383 | |||
| Hydrophobic surface: 521.465 | Hydrophilic surface: 125.304 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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