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| SMILES: | O(C)c1cc2N(C3C4(C5[NH+](CC4)CC=CC5(CCCC)C(O)C3(O)C(OC)=O)c2c c1)C |
| InChI: | InChI=1/C25H34N2O5/c1-5-6-10-23-11-7-13-27-14-12-24(19(23)27)17-9-8-16(31-3)15-18(17)26(2)20(24)25(30,21(23)28)22(29)32-4/h7-9,11,15,19-21,28,30H,5-6,10,12-14H2,1-4H3/p+1/t19-,20-,21+,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=166.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.564 g/mol | logS: -3.83027 | SlogP: 0.4336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.283094 | Sterimol/B1: 2.32832 | Sterimol/B2: 3.9471 | Sterimol/B3: 5.63257 | |||
| Sterimol/B4: 11.4554 | Sterimol/L: 14.9803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.97 | Positive charged surface: 553.037 | Negative charged surface: 120.933 | Volume: 437.625 | |||
| Hydrophobic surface: 542.911 | Hydrophilic surface: 131.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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