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| SMILES: | FC12C(C3CC(C)C(O)(/C(/O)=C\C(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC1 2C |
| InChI: | InChI=1/C24H31FO5/c1-13-9-18-17-6-5-15-11-16(27)7-8-21(15,3)23(17,25)20(29)12-22(18,4)24(13,30)19(28)10-14(2)26/h7-8,10-11,13,17-18,20,28-30H,5-6,9,12H2,1-4H3/b19-10+/t13-,17-,18-,20-,21-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=305.38 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.505 g/mol | logS: -3.56893 | SlogP: 3.7851 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100489 | Sterimol/B1: 2.82629 | Sterimol/B2: 3.2003 | Sterimol/B3: 4.52905 | |||
| Sterimol/B4: 5.62655 | Sterimol/L: 17.5077 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.54 | Positive charged surface: 370.894 | Negative charged surface: 205.646 | Volume: 380.625 | |||
| Hydrophobic surface: 384.351 | Hydrophilic surface: 192.189 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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