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| SMILES: | Oc1cc2c(cc1)C1(C(CC2)C(CCC1)(C(=O)[O-])C)C |
| InChI: | InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14,18H,3-4,7-9H2,1-2H3,(H,19,20)/p-1/t14-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=67.7369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 273.352 g/mol | logS: -4.44565 | SlogP: 2.15237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16208 | Sterimol/B1: 2.16011 | Sterimol/B2: 3.3451 | Sterimol/B3: 5.27081 | |||
| Sterimol/B4: 5.37296 | Sterimol/L: 13.1402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.875 | Positive charged surface: 296.871 | Negative charged surface: 168.004 | Volume: 273.875 | |||
| Hydrophobic surface: 333.175 | Hydrophilic surface: 131.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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