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| SMILES: | O1C2C3C4C(=CCC3(CC2OC1(C)C)C)C1(C(OC(=O)CC1)C=C4)C |
| InChI: | InChI=1/C21H28O4/c1-19(2)24-14-11-20(3)9-7-13-12(17(20)18(14)25-19)5-6-15-21(13,4)10-8-16(22)23-15/h5-7,12,14-15,17-18H,8-11H2,1-4H3/t12-,14+,15+,17+,18+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=186.592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.451 g/mol | logS: -3.62324 | SlogP: 3.7607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149152 | Sterimol/B1: 1.969 | Sterimol/B2: 3.91954 | Sterimol/B3: 5.49023 | |||
| Sterimol/B4: 5.50976 | Sterimol/L: 14.7118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.288 | Positive charged surface: 363.981 | Negative charged surface: 161.307 | Volume: 330.375 | |||
| Hydrophobic surface: 369.298 | Hydrophilic surface: 155.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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.