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| SMILES: | OC1CCc2c3c(ccc2C1)C(CC)C(CC3)(C(=O)[O-])C |
| 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/h4,6,12,16,19H,3,5,7-10H2,1-2H3,(H,20,21)/p-1/t12-,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.3128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.379 g/mol | logS: -3.58211 | SlogP: 1.73211 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0840125 | Sterimol/B1: 2.97874 | Sterimol/B2: 3.10792 | Sterimol/B3: 4.11041 | |||
| Sterimol/B4: 6.10024 | Sterimol/L: 14.2519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.257 | Positive charged surface: 324.941 | Negative charged surface: 172.316 | Volume: 293.75 | |||
| Hydrophobic surface: 357.672 | Hydrophilic surface: 139.585 | |||||
| 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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