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| SMILES: | O1CC2(OC(CC2)C1(CCCC(C(O)CC=C(C)C)C)C)CC(=O)[O-] |
| InChI: | InChI=1/C20H34O5/c1-14(2)7-8-16(21)15(3)6-5-10-19(4)17-9-11-20(25-17,13-24-19)12-18(22)23/h7,15-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/p-1/t15-,16-,17+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.0844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.479 g/mol | logS: -3.20117 | SlogP: 2.3567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692526 | Sterimol/B1: 2.20251 | Sterimol/B2: 3.86273 | Sterimol/B3: 5.10864 | |||
| Sterimol/B4: 7.03994 | Sterimol/L: 19.9853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.984 | Positive charged surface: 451.87 | Negative charged surface: 204.114 | Volume: 368.75 | |||
| Hydrophobic surface: 484.108 | Hydrophilic surface: 171.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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