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| SMILES: | Oc1c(cccc1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)C[NH3+] |
| InChI: | InChI=1/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.443 g/mol | logS: -2.29596 | SlogP: 0.4496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0271523 | Sterimol/B1: 3.63392 | Sterimol/B2: 3.76645 | Sterimol/B3: 4.55526 | |||
| Sterimol/B4: 7.11282 | Sterimol/L: 20.7564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.788 | Positive charged surface: 474.709 | Negative charged surface: 222.079 | Volume: 376 | |||
| Hydrophobic surface: 430.119 | Hydrophilic surface: 266.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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