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| SMILES: | OC1C2C(=C(C1)C)C(CCC2C)\C=C(\C(=O)[O-])/C |
| InChI: | InChI=1/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/b10-6+/t8-,11-,12+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.2574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 249.33 g/mol | logS: -2.76631 | SlogP: 1.426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132407 | Sterimol/B1: 2.96548 | Sterimol/B2: 2.97544 | Sterimol/B3: 4.31726 | |||
| Sterimol/B4: 6.34241 | Sterimol/L: 13.1899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.831 | Positive charged surface: 315.241 | Negative charged surface: 158.59 | Volume: 257.5 | |||
| Hydrophobic surface: 325.295 | Hydrophilic surface: 148.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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