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| SMILES: | O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2O)CC1CCC1 |
| InChI: | InChI=1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=157.508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.45 g/mol | logS: -2.7299 | SlogP: 1.70727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18332 | Sterimol/B1: 2.65823 | Sterimol/B2: 3.20813 | Sterimol/B3: 5.59313 | |||
| Sterimol/B4: 7.20001 | Sterimol/L: 14.0338 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.606 | Positive charged surface: 298.513 | Negative charged surface: 96.3813 | Volume: 334.25 | |||
| Hydrophobic surface: 423.606 | Hydrophilic surface: 129 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
