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| SMILES: | O(C(=O)C)C1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3=C)CC2(O)C |
| InChI: | InChI=1/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18-,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=242.218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.508 g/mol | logS: -2.40554 | SlogP: 1.5443 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.292377 | Sterimol/B1: 2.35108 | Sterimol/B2: 4.43678 | Sterimol/B3: 4.70317 | |||
| Sterimol/B4: 8.3802 | Sterimol/L: 13.8034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.281 | Positive charged surface: 402.757 | Negative charged surface: 164.524 | Volume: 373.875 | |||
| Hydrophobic surface: 360.686 | Hydrophilic surface: 206.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.