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| SMILES: | O1C2C(C3OC34C(C2)(CCCC4C)C)C(C[NH2+]Cc2cc3OCOc3cc2)C1=O |
| InChI: | InChI=1/C23H29NO5/c1-13-4-3-7-22(2)9-18-19(20-23(13,22)29-20)15(21(25)28-18)11-24-10-14-5-6-16-17(8-14)27-12-26-16/h5-6,8,13,15,18-20,24H,3-4,7,9-12H2,1-2H3/p+1/t13-,15+,18-,19-,20+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.5686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.495 g/mol | logS: -3.83724 | SlogP: 2.2705 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0735894 | Sterimol/B1: 2.34608 | Sterimol/B2: 3.97185 | Sterimol/B3: 4.59463 | |||
| Sterimol/B4: 7.50913 | Sterimol/L: 19.7196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.885 | Positive charged surface: 471.722 | Negative charged surface: 170.163 | Volume: 383.625 | |||
| Hydrophobic surface: 486.875 | Hydrophilic surface: 155.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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