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| SMILES: | O1CC=C(\C=C\C2C3(C(CCC2=C)C(COC(=O)CCC(=O)[O-])(C)C(OC(=O)CC C(=O)[O-])CC3)C)C1=O |
| InChI: | InChI=1/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/p-2/b6-5+/t19-,20+,21-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.1598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.57 g/mol | logS: -5.89927 | SlogP: 0.9298 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0962675 | Sterimol/B1: 2.97865 | Sterimol/B2: 4.51468 | Sterimol/B3: 5.88394 | |||
| Sterimol/B4: 9.3678 | Sterimol/L: 20.7617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.691 | Positive charged surface: 484.25 | Negative charged surface: 336.442 | Volume: 493 | |||
| Hydrophobic surface: 415.267 | Hydrophilic surface: 405.424 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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