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| SMILES: | O=C1C2C(CC(CC2C)C)C=CC1(\C=C\C=C\C(=O)[O-])C |
| InChI: | InChI=1/C18H24O3/c1-12-10-13(2)16-14(11-12)7-9-18(3,17(16)21)8-5-4-6-15(19)20/h4-9,12-14,16H,10-11H2,1-3H3,(H,19,20)/p-1/b6-4+,8-5+/t12-,13+,14-,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.379 g/mol | logS: -4.55585 | SlogP: 2.2923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.258735 | Sterimol/B1: 3.53128 | Sterimol/B2: 3.90057 | Sterimol/B3: 5.94397 | |||
| Sterimol/B4: 7.29648 | Sterimol/L: 14.2814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.501 | Positive charged surface: 344.306 | Negative charged surface: 200.196 | Volume: 298 | |||
| Hydrophobic surface: 343.687 | Hydrophilic surface: 200.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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