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| SMILES: | o1c2C3CCC4(C(CCC=C4CO)C3(CCc2cc1)C)C(O)=O |
| InChI: | InChI=1/C19H24O4/c1-18-8-5-12-7-10-23-16(12)14(18)6-9-19(17(21)22)13(11-20)3-2-4-15(18)19/h3,7,10,14-15,20H,2,4-6,8-9,11H2,1H3,(H,21,22)/t14-,15-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=183.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.397 g/mol | logS: -3.76457 | SlogP: 3.50917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163402 | Sterimol/B1: 2.16287 | Sterimol/B2: 3.59232 | Sterimol/B3: 5.08787 | |||
| Sterimol/B4: 5.81308 | Sterimol/L: 14.2523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.664 | Positive charged surface: 338.919 | Negative charged surface: 153.744 | Volume: 297.875 | |||
| Hydrophobic surface: 350.749 | Hydrophilic surface: 141.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
