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| SMILES: | O1C23C(C(CC=C2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O-] |
| InChI: | InChI=1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12+,13+,16-,17+,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.8861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.372 g/mol | logS: -1.99573 | SlogP: 0.7216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.260169 | Sterimol/B1: 2.49909 | Sterimol/B2: 4.67818 | Sterimol/B3: 5.07778 | |||
| Sterimol/B4: 6.00575 | Sterimol/L: 12.9254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.112 | Positive charged surface: 290.67 | Negative charged surface: 204.442 | Volume: 301.625 | |||
| Hydrophobic surface: 277.215 | Hydrophilic surface: 217.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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