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| SMILES: | Oc1cc2CCC3C(CCC(C(O)=O)(C)C3CC)c2cc1 |
| InChI: | InChI=1/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)/t14-,15+,16+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.387 g/mol | logS: -4.70042 | SlogP: 3.94907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159654 | Sterimol/B1: 2.39602 | Sterimol/B2: 2.49438 | Sterimol/B3: 4.95959 | |||
| Sterimol/B4: 7.15471 | Sterimol/L: 14.3901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.793 | Positive charged surface: 323.777 | Negative charged surface: 163.016 | Volume: 285 | |||
| Hydrophobic surface: 323.967 | Hydrophilic surface: 162.826 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
