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| SMILES: | o1c2c(cc1)C(C1C(C2)C2(C(CC1)C(CCC2)(C(=O)[O-])C)C)C |
| InChI: | InChI=1/C20H28O3/c1-12-13-5-6-17-19(2,8-4-9-20(17,3)18(21)22)15(13)11-16-14(12)7-10-23-16/h7,10,12-13,15,17H,4-6,8-9,11H2,1-3H3,(H,21,22)/p-1/t12-,13+,15+,17+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.5251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.433 g/mol | logS: -6.09288 | SlogP: 3.52797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177682 | Sterimol/B1: 2.59827 | Sterimol/B2: 3.3464 | Sterimol/B3: 5.7954 | |||
| Sterimol/B4: 6.3688 | Sterimol/L: 13.8444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.407 | Positive charged surface: 324.806 | Negative charged surface: 188.601 | Volume: 322.875 | |||
| Hydrophobic surface: 392.109 | Hydrophilic surface: 121.298 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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