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| SMILES: | O1C(CC2(C3C(CCC2C1=O)(C)C(CC(OC(=O)C)C3=O)C(OC)=O)C)c1ccoc1 |
| InChI: | InChI=1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15+,16+,17+,19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.469 g/mol | logS: -4.5399 | SlogP: 3.0956 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.545424 | Sterimol/B1: 1.969 | Sterimol/B2: 4.87426 | Sterimol/B3: 5.86568 | |||
| Sterimol/B4: 11.6577 | Sterimol/L: 13.0229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.124 | Positive charged surface: 377.788 | Negative charged surface: 254.336 | Volume: 390.375 | |||
| Hydrophobic surface: 470.836 | Hydrophilic surface: 161.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.