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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC( CC(=O)[O-])(C)C |
| InChI: | InChI=1/C28H38O8/c1-25(2,13-22(32)33)14-23(34)36-15-21(31)28(35)10-8-19-18-6-5-16-11-17(29)7-9-26(16,3)24(18)20(30)12-27(19,28)4/h7,9,11,18-20,24,30,35H,5-6,8,10,12-15H2,1-4H3,(H,32,33)/p-1/t18-,19-,20-,24+,26-,27-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.596 g/mol | logS: -5.21995 | SlogP: 1.6648 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0540416 | Sterimol/B1: 2.12848 | Sterimol/B2: 4.31965 | Sterimol/B3: 5.5064 | |||
| Sterimol/B4: 7.05485 | Sterimol/L: 22.1378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.038 | Positive charged surface: 467.758 | Negative charged surface: 286.28 | Volume: 478.125 | |||
| Hydrophobic surface: 458.085 | Hydrophilic surface: 295.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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