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| SMILES: | O(C(=O)c1ccccc1C(=O)[O-])C(CCCCCC)(C#C)C |
| InChI: | InChI=1/C18H22O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h2,8-9,11-12H,4,6-7,10,13H2,1,3H3,(H,19,20)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.9864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.362 g/mol | logS: -5.83218 | SlogP: 2.56921 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128694 | Sterimol/B1: 3.80227 | Sterimol/B2: 3.91775 | Sterimol/B3: 5.24532 | |||
| Sterimol/B4: 7.49402 | Sterimol/L: 15.7657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.491 | Positive charged surface: 343.494 | Negative charged surface: 237.997 | Volume: 309.625 | |||
| Hydrophobic surface: 455.429 | Hydrophilic surface: 126.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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