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| SMILES: | O1C2C(OC13Cc1c(C3)cccc1)C=C(CC2O)C(=O)NCCC(=O)NCCO |
| InChI: | InChI=1/C21H26N2O6/c24-8-7-22-18(26)5-6-23-20(27)15-9-16(25)19-17(10-15)28-21(29-19)11-13-3-1-2-4-14(13)12-21/h1-4,10,16-17,19,24-25H,5-9,11-12H2,(H,22,26)(H,23,27)/t16-,17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.3655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.447 g/mol | logS: -2.46201 | SlogP: -0.42876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512344 | Sterimol/B1: 3.21034 | Sterimol/B2: 3.46505 | Sterimol/B3: 5.19757 | |||
| Sterimol/B4: 6.41772 | Sterimol/L: 22.5789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.282 | Positive charged surface: 494.22 | Negative charged surface: 216.063 | Volume: 371.75 | |||
| Hydrophobic surface: 490.831 | Hydrophilic surface: 219.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.