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| SMILES: | O1C/2=CC(=O)C1(CC1OC(O)(C(CC)C)C3(C1C(OC3=O)\C=C\2/C)C)C |
| InChI: | InChI=1/C20H26O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h7-8,11,13-14,16,23H,6,9H2,1-5H3/b10-7-/t11-,13+,14-,16+,18+,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=152.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.422 g/mol | logS: -3.84601 | SlogP: 2.2597 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.182454 | Sterimol/B1: 2.1423 | Sterimol/B2: 5.1518 | Sterimol/B3: 5.3269 | |||
| Sterimol/B4: 5.37876 | Sterimol/L: 13.7972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.969 | Positive charged surface: 337.145 | Negative charged surface: 204.824 | Volume: 337.5 | |||
| Hydrophobic surface: 339.934 | Hydrophilic surface: 202.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: no related molecules available.