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| SMILES: | O(C(=O)C(CC)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(=O)[O-] |
| InChI: | InChI=1/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.6255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.554 g/mol | logS: -3.72449 | SlogP: 2.3809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180158 | Sterimol/B1: 2.44227 | Sterimol/B2: 3.13228 | Sterimol/B3: 6.52901 | |||
| Sterimol/B4: 10.8496 | Sterimol/L: 17.3575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.381 | Positive charged surface: 480.613 | Negative charged surface: 228.768 | Volume: 427.375 | |||
| Hydrophobic surface: 465.539 | Hydrophilic surface: 243.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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