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| SMILES: | O(C(=O)\C=C/c1cc(O)c(O)cc1)C1C(OC(=O)\C=C/c2cc(O)c(O)cc2)CC( O)(CC1O)C(=O)[O-] |
| InChI: | InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3-,8-4-/t19-,20+,23-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.447 g/mol | logS: -3.91011 | SlogP: -0.3051 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0840848 | Sterimol/B1: 3.22962 | Sterimol/B2: 3.78692 | Sterimol/B3: 5.02078 | |||
| Sterimol/B4: 10.2152 | Sterimol/L: 20.6318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.416 | Positive charged surface: 455.952 | Negative charged surface: 323.464 | Volume: 441.625 | |||
| Hydrophobic surface: 447.588 | Hydrophilic surface: 331.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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