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| SMILES: | O(C(=O)C)C1CCC2(C(CCC(=C)C2CCC(C=C)=C)C1(C(=O)[O-])C)C |
| InChI: | InChI=1/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/p-1/t17-,18+,19+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.2611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.486 g/mol | logS: -6.46939 | SlogP: 3.5792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179041 | Sterimol/B1: 2.37434 | Sterimol/B2: 2.45425 | Sterimol/B3: 6.08386 | |||
| Sterimol/B4: 8.84165 | Sterimol/L: 14.6524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.981 | Positive charged surface: 350.802 | Negative charged surface: 256.179 | Volume: 376.75 | |||
| Hydrophobic surface: 404.211 | Hydrophilic surface: 202.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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