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| SMILES: | O=C1CC2C(C(\C=C\C=C\C(=O)[O-])=C1C)C(CC(C2)C)C |
| InChI: | InChI=1/C18H24O3/c1-11-8-12(2)18-14(9-11)10-16(19)13(3)15(18)6-4-5-7-17(20)21/h4-7,11-12,14,18H,8-10H2,1-3H3,(H,20,21)/p-1/b6-4+,7-5+/t11-,12+,14+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.2008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.379 g/mol | logS: -5.76626 | SlogP: 2.4364 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0981036 | Sterimol/B1: 2.78017 | Sterimol/B2: 3.13975 | Sterimol/B3: 4.43057 | |||
| Sterimol/B4: 7.65667 | Sterimol/L: 15.4086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.911 | Positive charged surface: 339.334 | Negative charged surface: 198.577 | Volume: 300.125 | |||
| Hydrophobic surface: 350.972 | Hydrophilic surface: 186.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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