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| SMILES: | O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C25H27NO3/c1-2-29-22-14-12-19(13-15-22)24(26-16-6-5-9-23(26)25(27)28)21-11-10-18-7-3-4-8-20(18)17-21/h3-4,7-8,10-15,17,23-24H,2,5-6,9,16H2,1H3,(H,27,28)/t23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.495 g/mol | logS: -6.02969 | SlogP: 5.3625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135898 | Sterimol/B1: 3.4817 | Sterimol/B2: 3.6039 | Sterimol/B3: 4.86202 | |||
| Sterimol/B4: 8.6476 | Sterimol/L: 17.1797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.012 | Positive charged surface: 432.924 | Negative charged surface: 211.224 | Volume: 390.625 | |||
| Hydrophobic surface: 561.133 | Hydrophilic surface: 90.879 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.