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| SMILES: | O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CC=C2C3C(CCC12C)C1(C)C(O)(C(O)C 3)C(O)C=CC1=O)C |
| InChI: | InChI=1/C28H38O8/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-21(31)28(35)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18,20-22,30-31,33-35H,8,10-13H2,1-5H3/t16-,18-,20+,21+,22-,24+,25+,26-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=362.542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.604 g/mol | logS: -2.69508 | SlogP: 1.4848 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.11488 | Sterimol/B1: 2.31991 | Sterimol/B2: 4.20778 | Sterimol/B3: 5.01143 | |||
| Sterimol/B4: 7.20692 | Sterimol/L: 18.8788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.458 | Positive charged surface: 455.777 | Negative charged surface: 225.681 | Volume: 459.25 | |||
| Hydrophobic surface: 418.319 | Hydrophilic surface: 263.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.