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| SMILES: | OC(CC(=O)CC(=O)[O-])C1=CC(CC1C(CC)C)C(CC)C |
| InChI: | InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)/p-1/t11-,12-,13-,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=18.1753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.426 g/mol | logS: -5.118 | SlogP: 2.1012 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.117277 | Sterimol/B1: 3.29602 | Sterimol/B2: 3.29619 | Sterimol/B3: 4.76834 | |||
| Sterimol/B4: 8.64752 | Sterimol/L: 15.1204 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.219 | Positive charged surface: 381.466 | Negative charged surface: 200.753 | Volume: 328.625 | |||
| Hydrophobic surface: 354.672 | Hydrophilic surface: 227.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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