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| SMILES: | O1C2C(C3CCC(OC(=O)CC)C3(CC2(CCC(=O)[O-])C)C)CCC1=O |
| InChI: | InChI=1/C20H30O6/c1-4-16(23)25-14-7-6-13-12-5-8-17(24)26-18(12)19(2,10-9-15(21)22)11-20(13,14)3/h12-14,18H,4-11H2,1-3H3,(H,21,22)/p-1/t12-,13+,14-,18+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.9298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.446 g/mol | logS: -2.80037 | SlogP: 1.9864 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.198731 | Sterimol/B1: 3.32688 | Sterimol/B2: 4.76648 | Sterimol/B3: 5.18808 | |||
| Sterimol/B4: 6.51896 | Sterimol/L: 14.8731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.479 | Positive charged surface: 376.683 | Negative charged surface: 196.796 | Volume: 353.625 | |||
| Hydrophobic surface: 365.111 | Hydrophilic surface: 208.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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