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| SMILES: | O1C2C(c3c1cccc3)C(=CC(N(C(=O)C)C1CCCC1)C2O)C(=O)NCCO |
| InChI: | InChI=1/C22H28N2O5/c1-13(26)24(14-6-2-3-7-14)17-12-16(22(28)23-10-11-25)19-15-8-4-5-9-18(15)29-21(19)20(17)27/h4-5,8-9,12,14,17,19-21,25,27H,2-3,6-7,10-11H2,1H3,(H,23,28)/t17-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.475 g/mol | logS: -2.95529 | SlogP: 1.1003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138635 | Sterimol/B1: 2.3887 | Sterimol/B2: 5.49919 | Sterimol/B3: 6.17262 | |||
| Sterimol/B4: 7.0799 | Sterimol/L: 15.885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.082 | Positive charged surface: 469.93 | Negative charged surface: 179.152 | Volume: 377.125 | |||
| Hydrophobic surface: 511.188 | Hydrophilic surface: 137.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.