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| SMILES: | ClCC1(O)C2C(O)(C3OC(=O)C(C3C(OC(=O)\C(=C/C)\C)C1)=C)C(=CC2OC (=O)C)C |
| InChI: | InChI=1/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15+,16-,17+,18+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=193.757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.903 g/mol | logS: -3.53588 | SlogP: 1.5747 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.127012 | Sterimol/B1: 2.48622 | Sterimol/B2: 3.32102 | Sterimol/B3: 5.52555 | |||
| Sterimol/B4: 8.76005 | Sterimol/L: 15.7101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.14 | Positive charged surface: 368.797 | Negative charged surface: 278.343 | Volume: 399.375 | |||
| Hydrophobic surface: 404.605 | Hydrophilic surface: 242.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.