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| SMILES: | Oc1cc2c(CCC3C(CCCC23C)(C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/p-1/t14-,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.092 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: 0.183242 | Sterimol/B1: 2.39882 | Sterimol/B2: 2.41951 | Sterimol/B3: 5.21661 | |||
| Sterimol/B4: 6.16192 | Sterimol/L: 12.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.921 | Positive charged surface: 287.529 | Negative charged surface: 172.392 | Volume: 271 | |||
| Hydrophobic surface: 322.76 | Hydrophilic surface: 137.161 | |||||
| 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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