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| SMILES: | O1c2c(C3C4C(CCC14C)C3(CCC=C(C)C)C)c(O)c(C(=O)[O-])c(c2)C |
| InChI: | InChI=1/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/p-1/t14-,18+,19+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.3227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.481 g/mol | logS: -6.41612 | SlogP: 4.09132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108865 | Sterimol/B1: 3.62665 | Sterimol/B2: 3.80764 | Sterimol/B3: 3.91626 | |||
| Sterimol/B4: 8.9891 | Sterimol/L: 16.1451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.505 | Positive charged surface: 373.762 | Negative charged surface: 206.972 | Volume: 374.5 | |||
| Hydrophobic surface: 490.432 | Hydrophilic surface: 128.073 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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