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| SMILES: | O(C)c1ccccc1COCC(O)CNC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H27NO3/c1-24-21-12-5-3-8-17(21)14-25-15-18(23)13-22-20-11-6-9-16-7-2-4-10-19(16)20/h2-5,7-8,10,12,18,20,22-23H,6,9,11,13-15H2,1H3/t18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.7482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.451 g/mol | logS: -3.78462 | SlogP: 3.60177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.037989 | Sterimol/B1: 2.16816 | Sterimol/B2: 3.02307 | Sterimol/B3: 4.55367 | |||
| Sterimol/B4: 6.51001 | Sterimol/L: 19.2647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.992 | Positive charged surface: 461.396 | Negative charged surface: 192.595 | Volume: 353.25 | |||
| Hydrophobic surface: 599.388 | Hydrophilic surface: 54.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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