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| SMILES: | Oc1cc2CCC(Cc2cc1)C(C(C(=O)[O-])(C)C)CC |
| InChI: | InChI=1/C17H24O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h7-8,10,13,15,18H,4-6,9H2,1-3H3,(H,19,20)/p-1/t13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.368 g/mol | logS: -4.54769 | SlogP: 2.29934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.085442 | Sterimol/B1: 2.34326 | Sterimol/B2: 3.80172 | Sterimol/B3: 3.98004 | |||
| Sterimol/B4: 7.6882 | Sterimol/L: 14.5049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.881 | Positive charged surface: 306.924 | Negative charged surface: 191.957 | Volume: 286.375 | |||
| Hydrophobic surface: 342.03 | Hydrophilic surface: 156.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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