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| SMILES: | O1CCCC1CNC(=O)\C(=C\c1oc(cc1)-c1cc(ccc1)C(O)=O)\C#N |
| InChI: | InChI=1/C20H18N2O5/c21-11-15(19(23)22-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-14(9-13)20(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,22,23)(H,24,25)/b15-10+/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.5731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.373 g/mol | logS: -5.23496 | SlogP: 2.84698 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0118332 | Sterimol/B1: 3.14446 | Sterimol/B2: 3.21584 | Sterimol/B3: 6.27333 | |||
| Sterimol/B4: 6.27359 | Sterimol/L: 18.7435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.843 | Positive charged surface: 393.362 | Negative charged surface: 246.481 | Volume: 339.875 | |||
| Hydrophobic surface: 445.277 | Hydrophilic surface: 194.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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