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| SMILES: | O(C(=O)C1CC1C(NC(=O)C1[NH2+]CCC1)c1ccccc1)C |
| InChI: | InChI=1/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/p+1/t12-,13-,14+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.8504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.382 g/mol | logS: -2.41753 | SlogP: 0.4743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100268 | Sterimol/B1: 3.36055 | Sterimol/B2: 3.97418 | Sterimol/B3: 4.391 | |||
| Sterimol/B4: 6.74906 | Sterimol/L: 16.1224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.835 | Positive charged surface: 427.402 | Negative charged surface: 152.432 | Volume: 306.375 | |||
| Hydrophobic surface: 446.161 | Hydrophilic surface: 133.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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