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| SMILES: | O(C(=O)C)C1/C(/CC2C3C(CCC12C)c1c(cc(OC(=O)C)cc1)CC3)=C\C(=O) [O-] |
| InChI: | InChI=1/C24H28O6/c1-13(25)29-17-5-7-18-15(10-17)4-6-20-19(18)8-9-24(3)21(20)11-16(12-22(27)28)23(24)30-14(2)26/h5,7,10,12,19-21,23H,4,6,8-9,11H2,1-3H3,(H,27,28)/p-1/b16-12+/t19-,20-,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.474 g/mol | logS: -5.80201 | SlogP: 2.68587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0673545 | Sterimol/B1: 3.59422 | Sterimol/B2: 4.82881 | Sterimol/B3: 4.95955 | |||
| Sterimol/B4: 5.75118 | Sterimol/L: 18.9227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.567 | Positive charged surface: 400.659 | Negative charged surface: 270.909 | Volume: 393.75 | |||
| Hydrophobic surface: 481 | Hydrophilic surface: 190.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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