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| SMILES: | O(CC(O)CN1CC(CC(C1)C)C)c1ccc(OC)cc1CC=C |
| InChI: | InChI=1/C20H31NO3/c1-5-6-17-10-19(23-4)7-8-20(17)24-14-18(22)13-21-11-15(2)9-16(3)12-21/h5,7-8,10,15-16,18,22H,1,6,9,11-14H2,2-4H3/t15-,16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.9352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.472 g/mol | logS: -3.49684 | SlogP: 3.14127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055409 | Sterimol/B1: 2.53567 | Sterimol/B2: 4.16035 | Sterimol/B3: 5.0199 | |||
| Sterimol/B4: 6.8442 | Sterimol/L: 18.0743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.286 | Positive charged surface: 495.096 | Negative charged surface: 159.19 | Volume: 355.375 | |||
| Hydrophobic surface: 519.569 | Hydrophilic surface: 134.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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
