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| SMILES: | O1C2\C=C(/C)\C(OC(=O)C)C\C=C(/C)\C(O)C(OC(=O)C(CC)C)C2C(=C)C 1=O |
| InChI: | InChI=1/C22H30O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h8,10-11,16-20,24H,5,7,9H2,1-4,6H3/b12-8+,13-10+/t11-,16-,17-,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.9688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.475 g/mol | logS: -3.03343 | SlogP: 2.631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165734 | Sterimol/B1: 2.45814 | Sterimol/B2: 3.11481 | Sterimol/B3: 6.02414 | |||
| Sterimol/B4: 8.42713 | Sterimol/L: 16.7212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.248 | Positive charged surface: 398.235 | Negative charged surface: 258.013 | Volume: 398.5 | |||
| Hydrophobic surface: 413.616 | Hydrophilic surface: 242.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.