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| SMILES: | O(C)c1cc(OC)c(OC)cc1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O |
| InChI: | InChI=1/C23H27NO6/c1-14(22(25)24-18-11-7-9-15-8-5-6-10-16(15)18)30-23(26)17-12-20(28-3)21(29-4)13-19(17)27-2/h5-6,8,10,12-14,18H,7,9,11H2,1-4H3,(H,24,25)/t14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=127.068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.47 g/mol | logS: -5.08629 | SlogP: 3.54697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115269 | Sterimol/B1: 2.48481 | Sterimol/B2: 2.58053 | Sterimol/B3: 7.41194 | |||
| Sterimol/B4: 7.98214 | Sterimol/L: 19.2019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.286 | Positive charged surface: 534.299 | Negative charged surface: 179.986 | Volume: 396.25 | |||
| Hydrophobic surface: 619.975 | Hydrophilic surface: 94.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.