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| SMILES: | O=C1C=C2CCC3C4CCC(C(C(=O)[O-])C)C4(CCC3C2(C=C1)C)C |
| InChI: | InChI=1/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.2427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.471 g/mol | logS: -7.38575 | SlogP: 3.2965 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.128159 | Sterimol/B1: 2.32377 | Sterimol/B2: 3.67492 | Sterimol/B3: 4.14005 | |||
| Sterimol/B4: 6.4778 | Sterimol/L: 16.1455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.689 | Positive charged surface: 347.13 | Negative charged surface: 205.559 | Volume: 347.75 | |||
| Hydrophobic surface: 382.326 | Hydrophilic surface: 170.363 | |||||
| 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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