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| SMILES: | O=C1N(c2c(CCC1NC(CCCC[NH3+])C(=O)[O-])cccc2)CC(=O)[O-] |
| InChI: | InChI=1/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.406 g/mol | logS: -2.41842 | SlogP: -2.79543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11624 | Sterimol/B1: 3.62634 | Sterimol/B2: 4.89557 | Sterimol/B3: 5.56913 | |||
| Sterimol/B4: 6.61587 | Sterimol/L: 16.2328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.825 | Positive charged surface: 394.13 | Negative charged surface: 219.695 | Volume: 342 | |||
| Hydrophobic surface: 354.902 | Hydrophilic surface: 258.923 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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