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| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(C C1)C)(C(=O)[O-])C)=CC3=O)C)C |
| InChI: | InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/p-2/t21-,23-,24+,27-,30-,31+,32-,33+,34+/m1/s1 |
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Potential Energy Epot(MMFF94)=177.609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 568.751 g/mol | logS: -8.38882 | SlogP: 4.1589 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165036 | Sterimol/B1: 2.51832 | Sterimol/B2: 5.40709 | Sterimol/B3: 6.8489 | |||
| Sterimol/B4: 7.79443 | Sterimol/L: 17.5201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.25 | Positive charged surface: 465.828 | Negative charged surface: 278.422 | Volume: 564.875 | |||
| Hydrophobic surface: 458.776 | Hydrophilic surface: 285.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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