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| SMILES: | O1C23C(C(C=CC2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-] |
| InChI: | InChI=1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.8637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.373 g/mol | logS: -3.522 | SlogP: 1.6067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220879 | Sterimol/B1: 3.78578 | Sterimol/B2: 3.87762 | Sterimol/B3: 4.94028 | |||
| Sterimol/B4: 6.08466 | Sterimol/L: 13.0267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.619 | Positive charged surface: 297.131 | Negative charged surface: 187.487 | Volume: 296.375 | |||
| Hydrophobic surface: 306.349 | Hydrophilic surface: 178.27 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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