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| SMILES: | O1C(C\C=C(\CCC2(C3CCCC(=C)C3(CCC2C)C)C)/C)C(=CC1=O)CO |
| InChI: | InChI=1/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9-/t19-,21-,22-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.576 g/mol | logS: -8.48617 | SlogP: 5.7459 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118659 | Sterimol/B1: 3.03841 | Sterimol/B2: 4.04553 | Sterimol/B3: 4.46179 | |||
| Sterimol/B4: 8.07209 | Sterimol/L: 16.5362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.346 | Positive charged surface: 407.867 | Negative charged surface: 208.478 | Volume: 407.5 | |||
| Hydrophobic surface: 422.607 | Hydrophilic surface: 193.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.