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| SMILES: | O1CCCC1CN1C(=O)\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)NC1=O |
| InChI: | InChI=1/C23H22N2O5/c26-21-20(22(27)25(23(28)24-21)14-19-7-4-12-29-19)13-16-8-10-18(11-9-16)30-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H,24,26,28)/b20-13+/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.6332 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.438 g/mol | logS: -5.21841 | SlogP: 3.1728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031495 | Sterimol/B1: 3.41949 | Sterimol/B2: 3.72066 | Sterimol/B3: 4.326 | |||
| Sterimol/B4: 4.78811 | Sterimol/L: 22.3536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.808 | Positive charged surface: 444.634 | Negative charged surface: 244.174 | Volume: 378.125 | |||
| Hydrophobic surface: 557.208 | Hydrophilic surface: 131.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.