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| SMILES: | O1C(C)(C2C(OC)C(OC(=O)\C=C\C=C\C=C\C=C/C(=O)[O-])CCC23OC3)C1 CC=C(C)C |
| InChI: | InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9-,12-10+/t19-,20-,23-,24+,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.9496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.543 g/mol | logS: -6.566 | SlogP: 2.5807 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0588133 | Sterimol/B1: 2.68932 | Sterimol/B2: 4.33998 | Sterimol/B3: 4.71032 | |||
| Sterimol/B4: 9.24992 | Sterimol/L: 24.6742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.117 | Positive charged surface: 489.904 | Negative charged surface: 327.214 | Volume: 461.25 | |||
| Hydrophobic surface: 640.848 | Hydrophilic surface: 176.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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