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| SMILES: | OC1CC(O)C\C(=C/C=C/2\C3CCC(C(C[NH2+]CC(O)(C)C)C)C3(CCC\2)C)\ C1=C |
| InChI: | InChI=1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/p+1/b19-8-,20-9+/t17-,21+,22-,23-,24-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.642 g/mol | logS: -5.78469 | SlogP: 3.0978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106103 | Sterimol/B1: 2.16282 | Sterimol/B2: 3.41382 | Sterimol/B3: 6.57176 | |||
| Sterimol/B4: 7.99635 | Sterimol/L: 19.2874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.73 | Positive charged surface: 543.962 | Negative charged surface: 188.768 | Volume: 459.375 | |||
| Hydrophobic surface: 515.69 | Hydrophilic surface: 217.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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