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| SMILES: | OC1CC(O)C\C(=C/C=C/2\C3CC=C(C(CC#CC(O)(C)C)C)C3(CCC\2)C)\C1= C |
| InChI: | InChI=1/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10-,21-11+/t18-,22-,24+,25+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=159.994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.598 g/mol | logS: -6.75696 | SlogP: 4.84801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710543 | Sterimol/B1: 2.25823 | Sterimol/B2: 4.22008 | Sterimol/B3: 5.93248 | |||
| Sterimol/B4: 5.99691 | Sterimol/L: 20.1262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.988 | Positive charged surface: 500.703 | Negative charged surface: 224.285 | Volume: 438.875 | |||
| Hydrophobic surface: 462.147 | Hydrophilic surface: 262.841 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.