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| SMILES: | O(C)c1ccc(OC)cc1C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1OC |
| InChI: | InChI=1/C25H31NO5/c1-29-17-11-12-22(31-3)19(16-17)23-20-9-6-7-13-25(20,28)14-15-26(23)24(27)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3/t20-,23+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=225.239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.525 g/mol | logS: -4.83783 | SlogP: 4.3164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212078 | Sterimol/B1: 2.34037 | Sterimol/B2: 4.22838 | Sterimol/B3: 5.54433 | |||
| Sterimol/B4: 10.5735 | Sterimol/L: 14.517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.614 | Positive charged surface: 511.603 | Negative charged surface: 153.01 | Volume: 409.75 | |||
| Hydrophobic surface: 605.943 | Hydrophilic surface: 58.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: no related molecules available.