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| SMILES: | O1C2C(C(C[NH2+]CCc3ccccc3OC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3/p+1/t15-,18+,20+,21+,22+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.6411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.539 g/mol | logS: -3.48096 | SlogP: 2.08607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593887 | Sterimol/B1: 2.112 | Sterimol/B2: 2.82819 | Sterimol/B3: 4.65627 | |||
| Sterimol/B4: 7.47112 | Sterimol/L: 19.5888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.645 | Positive charged surface: 509.654 | Negative charged surface: 170.991 | Volume: 408.125 | |||
| Hydrophobic surface: 541.718 | Hydrophilic surface: 138.927 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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