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| SMILES: | O(Cc1ccccc1)c1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1ncc(cc1)C |
| InChI: | InChI=1/C25H26N2O3/c1-18-12-13-22(26-16-18)24(27-14-6-11-23(27)25(28)29)20-9-5-10-21(15-20)30-17-19-7-3-2-4-8-19/h2-5,7-10,12-13,15-16,23-24H,6,11,14,17H2,1H3,(H,28,29)/p+1/t23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.0414 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.502 g/mol | logS: -4.42159 | SlogP: 3.55222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124437 | Sterimol/B1: 2.47792 | Sterimol/B2: 3.90449 | Sterimol/B3: 5.28097 | |||
| Sterimol/B4: 10.4043 | Sterimol/L: 17.7253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.921 | Positive charged surface: 469.812 | Negative charged surface: 247.108 | Volume: 409.875 | |||
| Hydrophobic surface: 628.262 | Hydrophilic surface: 88.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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