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| SMILES: | O1C2C(c3c1cccc3)C(=CC(N(C(=O)CC)C1CCCC1)C2O)C(=O)NCCO |
| InChI: | InChI=1/C23H30N2O5/c1-2-19(27)25(14-7-3-4-8-14)17-13-16(23(29)24-11-12-26)20-15-9-5-6-10-18(15)30-22(20)21(17)28/h5-6,9-10,13-14,17,20-22,26,28H,2-4,7-8,11-12H2,1H3,(H,24,29)/t17-,20-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=138.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.502 g/mol | logS: -3.15706 | SlogP: 1.4904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221455 | Sterimol/B1: 2.36538 | Sterimol/B2: 4.98156 | Sterimol/B3: 6.10709 | |||
| Sterimol/B4: 6.98296 | Sterimol/L: 15.2868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.528 | Positive charged surface: 479.725 | Negative charged surface: 171.802 | Volume: 396.25 | |||
| Hydrophobic surface: 510.608 | Hydrophilic surface: 140.92 | |||||
| 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.