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| SMILES: | O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2cc(OC)ccc2)C1=O |
| InChI: | InChI=1/C21H20N2O5/c1-27-15-5-2-4-14(11-15)22-19(24)13-7-8-17-18(10-13)21(26)23(20(17)25)12-16-6-3-9-28-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.8601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.4 g/mol | logS: -4.65012 | SlogP: 2.7225 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0272759 | Sterimol/B1: 2.50666 | Sterimol/B2: 3.50741 | Sterimol/B3: 3.82433 | |||
| Sterimol/B4: 6.40771 | Sterimol/L: 20.6871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.485 | Positive charged surface: 436.707 | Negative charged surface: 213.778 | Volume: 351.125 | |||
| Hydrophobic surface: 522.28 | Hydrophilic surface: 128.205 | |||||
| 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.