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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)C(OC(=O)C)C(O)(C1C2C(=CC1 OC(=O)C)C)C |
| InChI: | InChI=1/C24H30O9/c1-8-10(2)22(27)33-20-17-12(4)23(28)32-19(17)16-11(3)9-15(30-13(5)25)18(16)24(7,29)21(20)31-14(6)26/h8-9,15-21,29H,4H2,1-3,5-7H3/b10-8+/t15-,16-,17-,18+,19-,20+,21+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=152.798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.495 g/mol | logS: -3.58404 | SlogP: 1.7825 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.431693 | Sterimol/B1: 3.01251 | Sterimol/B2: 3.74116 | Sterimol/B3: 6.68338 | |||
| Sterimol/B4: 9.23235 | Sterimol/L: 15.7505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.831 | Positive charged surface: 406.039 | Negative charged surface: 277.792 | Volume: 425.5 | |||
| Hydrophobic surface: 486.202 | Hydrophilic surface: 197.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.