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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.4032 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: 0.114337 | Sterimol/B1: 2.39047 | Sterimol/B2: 3.55509 | Sterimol/B3: 5.9259 | |||
| Sterimol/B4: 7.55185 | Sterimol/L: 18.7491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.878 | Positive charged surface: 401.665 | Negative charged surface: 248.213 | Volume: 400.25 | |||
| Hydrophobic surface: 420.642 | Hydrophilic surface: 229.236 | |||||
| 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.