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| SMILES: | O(C(=O)C(CC)C)C1C2C(=CC(O)C(C)C2CCC(O)CC(O)CC(=O)[O-])C=CC1 |
| InChI: | InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/p-1/t13-,14+,16-,17-,18-,19-,20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.1918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.526 g/mol | logS: -2.49791 | SlogP: 1.1057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150095 | Sterimol/B1: 2.48336 | Sterimol/B2: 3.80608 | Sterimol/B3: 7.19917 | |||
| Sterimol/B4: 8.16585 | Sterimol/L: 19.7789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.938 | Positive charged surface: 471.208 | Negative charged surface: 241.73 | Volume: 419.375 | |||
| Hydrophobic surface: 442.737 | Hydrophilic surface: 270.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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