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| SMILES: | O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)c1cc(ccc1)C |
| InChI: | InChI=1/C29H35NO2/c1-3-32-27-17-15-25(16-18-27)29(31,26-14-10-11-23(2)21-26)28(24-12-6-4-7-13-24)22-30-19-8-5-9-20-30/h4,6-7,10-18,21,28,31H,3,5,8-9,19-20,22H2,1-2H3/p+1/t28-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.5568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.612 g/mol | logS: -6.10689 | SlogP: 4.79372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157889 | Sterimol/B1: 3.72996 | Sterimol/B2: 5.37047 | Sterimol/B3: 5.8648 | |||
| Sterimol/B4: 9.49589 | Sterimol/L: 17.9934 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.631 | Positive charged surface: 536.96 | Negative charged surface: 220.671 | Volume: 466.625 | |||
| Hydrophobic surface: 704.294 | Hydrophilic surface: 53.337 | |||||
| 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: 1 | ||||
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