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| SMILES: | O1C2C(C(C[NH+]3CCN(CC3)c3ccccc3C)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C26H36N2O3/c1-17-7-4-5-10-21(17)28-13-11-27(12-14-28)16-20-23-22(31-25(20)30)15-19-9-6-8-18(2)26(19,3)24(23)29/h4-5,7,9-10,18,20,22-24,29H,6,8,11-16H2,1-3H3/p+1/t18-,20-,22-,23+,24-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.148 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -3.76322 | SlogP: 1.98492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0734837 | Sterimol/B1: 2.7467 | Sterimol/B2: 3.81204 | Sterimol/B3: 4.83866 | |||
| Sterimol/B4: 7.23504 | Sterimol/L: 19.64 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.813 | Positive charged surface: 494.676 | Negative charged surface: 189.138 | Volume: 438.5 | |||
| Hydrophobic surface: 546.498 | Hydrophilic surface: 137.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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