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| SMILES: | O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCC(C)C |
| InChI: | InChI=1/C27H39NO2/c1-4-30-25-15-13-24(14-16-25)27(29,18-17-22(2)3)26(23-11-7-5-8-12-23)21-28-19-9-6-10-20-28/h5,7-8,11-16,22,26,29H,4,6,9-10,17-21H2,1-3H3/p+1/t26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.5409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.622 g/mol | logS: -5.93971 | SlogP: 4.8732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131764 | Sterimol/B1: 3.49931 | Sterimol/B2: 4.92753 | Sterimol/B3: 6.22572 | |||
| Sterimol/B4: 8.20992 | Sterimol/L: 17.7676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.456 | Positive charged surface: 561.178 | Negative charged surface: 183.278 | Volume: 454.375 | |||
| Hydrophobic surface: 648.936 | Hydrophilic surface: 95.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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