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| SMILES: | OC1CC2=CCC3C4CCC(C(C(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/p-1/t13-,15+,16-,17-,18+,19-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.503 g/mol | logS: -6.11628 | SlogP: 3.3123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132914 | Sterimol/B1: 2.50876 | Sterimol/B2: 4.22243 | Sterimol/B3: 4.77487 | |||
| Sterimol/B4: 5.23752 | Sterimol/L: 15.7458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.197 | Positive charged surface: 386.104 | Negative charged surface: 169.093 | Volume: 356.5 | |||
| Hydrophobic surface: 397.657 | Hydrophilic surface: 157.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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