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| SMILES: | O1C2\C=C(/CC\C=C(/CC(OC(=O)\C=C(/CC)\C)C2C(=C)C1=O)\C)\C(=O) [O-] |
| InChI: | InChI=1/C21H26O6/c1-5-12(2)10-18(22)26-16-9-13(3)7-6-8-15(20(23)24)11-17-19(16)14(4)21(25)27-17/h7,10-11,16-17,19H,4-6,8-9H2,1-3H3,(H,23,24)/p-1/b12-10+,13-7+,15-11-/t16-,17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.1598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.425 g/mol | logS: -4.20624 | SlogP: 2.1588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180436 | Sterimol/B1: 3.84541 | Sterimol/B2: 4.19177 | Sterimol/B3: 4.31036 | |||
| Sterimol/B4: 6.74277 | Sterimol/L: 13.7101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.933 | Positive charged surface: 341.844 | Negative charged surface: 250.089 | Volume: 364 | |||
| Hydrophobic surface: 368.96 | Hydrophilic surface: 222.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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