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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)CC1(OC1)C1C2(O)C(=CC1O)C |
| InChI: | InChI=1/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15-,16+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.405 g/mol | logS: -2.64655 | SlogP: 0.803 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.113778 | Sterimol/B1: 2.6843 | Sterimol/B2: 2.77228 | Sterimol/B3: 4.61066 | |||
| Sterimol/B4: 8.4309 | Sterimol/L: 14.813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.015 | Positive charged surface: 346.125 | Negative charged surface: 235.89 | Volume: 345.5 | |||
| Hydrophobic surface: 375.264 | Hydrophilic surface: 206.751 | |||||
| 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.