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| SMILES: | OCCC(=O)C1(C2C(CC(CC2C)C)C=C(C)C1C(=O)[O-])C |
| InChI: | InChI=1/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/p-1/t10-,11-,13-,15+,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.7314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.41 g/mol | logS: -3.94377 | SlogP: 1.5686 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.159081 | Sterimol/B1: 3.1322 | Sterimol/B2: 4.49139 | Sterimol/B3: 4.96185 | |||
| Sterimol/B4: 6.96654 | Sterimol/L: 14.1485 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.867 | Positive charged surface: 349.185 | Negative charged surface: 166.682 | Volume: 314.375 | |||
| Hydrophobic surface: 342.809 | Hydrophilic surface: 173.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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