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| SMILES: | Clc1ccc(OCC(=O)NN\C(=C\C(=O)NC23CC4CC(C2)CC(C3)C4)\C)cc1 |
| InChI: | InChI=1/C22H28ClN3O3/c1-14(25-26-21(28)13-29-19-4-2-18(23)3-5-19)6-20(27)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17,25H,7-13H2,1H3,(H,24,27)(H,26,28)/b14-6+/t15-,16+,17-,22- |
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Potential Energy Epot(MMFF94)=119.826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.937 g/mol | logS: -5.61719 | SlogP: 3.3284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0291663 | Sterimol/B1: 2.36089 | Sterimol/B2: 3.70491 | Sterimol/B3: 3.97694 | |||
| Sterimol/B4: 8.91922 | Sterimol/L: 21.1357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.184 | Positive charged surface: 439.845 | Negative charged surface: 265.339 | Volume: 389.25 | |||
| Hydrophobic surface: 603.544 | Hydrophilic surface: 101.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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