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| SMILES: | O(C)c1cc(ccc1OC)C(OCC12C3[NH+](CC(C1)CC3CC)CCc1c2[nH]c2c1cc( OC)cc2)=O |
| InChI: | InChI=1/C30H36N2O5/c1-5-19-12-18-15-30(17-37-29(33)20-6-9-25(35-3)26(13-20)36-4)27-22(10-11-32(16-18)28(19)30)23-14-21(34-2)7-8-24(23)31-27/h6-9,13-14,18-19,28,31H,5,10-12,15-17H2,1-4H3/p+1/t18-,19+,28+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.635 g/mol | logS: -5.69274 | SlogP: 3.54787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.191783 | Sterimol/B1: 2.27874 | Sterimol/B2: 3.73214 | Sterimol/B3: 5.90737 | |||
| Sterimol/B4: 13.3046 | Sterimol/L: 16.9691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.998 | Positive charged surface: 629.692 | Negative charged surface: 171.891 | Volume: 500.125 | |||
| Hydrophobic surface: 708.008 | Hydrophilic surface: 98.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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