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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(CCCC(C)C)C(O)=O)CC3)C |
| InChI: | InChI=1/C27H44O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h12,17,19-24,28H,5-11,13-16H2,1-4H3,(H,29,30)/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.646 g/mol | logS: -8.12488 | SlogP: 6.4534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778859 | Sterimol/B1: 2.25203 | Sterimol/B2: 3.98616 | Sterimol/B3: 4.35646 | |||
| Sterimol/B4: 7.54903 | Sterimol/L: 19.6559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.308 | Positive charged surface: 519.223 | Negative charged surface: 171.085 | Volume: 440.5 | |||
| Hydrophobic surface: 498.89 | Hydrophilic surface: 191.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
