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| SMILES: | O1C2(C(OC1(C)C)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O) [O-] |
| InChI: | InChI=1/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/p-1/t14-,15-,16-,17-,18-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.479 g/mol | logS: -4.62965 | SlogP: 1.5152 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.181971 | Sterimol/B1: 2.321 | Sterimol/B2: 3.93798 | Sterimol/B3: 4.44606 | |||
| Sterimol/B4: 7.36946 | Sterimol/L: 15.2533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.897 | Positive charged surface: 365.926 | Negative charged surface: 218.972 | Volume: 380.5 | |||
| Hydrophobic surface: 369.471 | Hydrophilic surface: 215.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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