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| SMILES: | O(CC)c1cc(ccc1)C(N1CCCC1C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C24H25NO3/c1-2-28-21-10-5-9-19(16-21)23(25-14-6-11-22(25)24(26)27)20-13-12-17-7-3-4-8-18(17)15-20/h3-5,7-10,12-13,15-16,22-23H,2,6,11,14H2,1H3,(H,26,27)/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=128.855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.468 g/mol | logS: -5.82792 | SlogP: 4.9724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167009 | Sterimol/B1: 2.98423 | Sterimol/B2: 3.14617 | Sterimol/B3: 5.62817 | |||
| Sterimol/B4: 9.67163 | Sterimol/L: 15.5523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.758 | Positive charged surface: 408.959 | Negative charged surface: 211.429 | Volume: 370.25 | |||
| Hydrophobic surface: 544.978 | Hydrophilic surface: 86.78 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.