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| SMILES: | O1CC12C1OC3C=C(CCC3(C)C2(C)C(OC(=O)\C=C\C=C\C=C/C(=O)[O-])C1 )C |
| InChI: | InChI=1/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/p-1/b5-4+,8-6-,9-7+/t16-,17-,18+,21-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.7522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.463 g/mol | logS: -5.27133 | SlogP: 2.0095 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0783069 | Sterimol/B1: 2.28858 | Sterimol/B2: 3.06894 | Sterimol/B3: 4.9792 | |||
| Sterimol/B4: 9.62944 | Sterimol/L: 19.4526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.186 | Positive charged surface: 378.323 | Negative charged surface: 288.864 | Volume: 388.625 | |||
| Hydrophobic surface: 469.692 | Hydrophilic surface: 197.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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