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| SMILES: | O1C2(CC(OC2=O)CCCCCCCCC=C)C(O)(C(=O)[O-])C(O)C1=O |
| InChI: | InChI=1/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/p-1/t12-,13+,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.4049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.39 g/mol | logS: -5.05568 | SlogP: -0.2538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333038 | Sterimol/B1: 3.53431 | Sterimol/B2: 3.98942 | Sterimol/B3: 4.09082 | |||
| Sterimol/B4: 5.44829 | Sterimol/L: 21.009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.615 | Positive charged surface: 408.222 | Negative charged surface: 238.393 | Volume: 342.75 | |||
| Hydrophobic surface: 362.057 | Hydrophilic surface: 284.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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