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| SMILES: | OC1C23C(CCC(C2)C(C3)=C)C2(C(C1)C(CCC2)(C(O)=O)C)C |
| InChI: | InChI=1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=121.164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.457 g/mol | logS: -4.38331 | SlogP: 4.0109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205897 | Sterimol/B1: 2.79349 | Sterimol/B2: 2.96566 | Sterimol/B3: 4.87066 | |||
| Sterimol/B4: 6.03177 | Sterimol/L: 13.5952 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.516 | Positive charged surface: 361.329 | Negative charged surface: 138.186 | Volume: 319.125 | |||
| Hydrophobic surface: 344.399 | Hydrophilic surface: 155.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules
