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| SMILES: | O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(O)=O)CC |
| InChI: | InChI=1/C16H17NO4/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(18)19)13(9)17-14(10)12/h3,5,7,12,17H,2,4,6,8H2,1H3,(H,18,19)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.3189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.315 g/mol | logS: -3.34293 | SlogP: 2.84907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424835 | Sterimol/B1: 2.7908 | Sterimol/B2: 3.49488 | Sterimol/B3: 4.49462 | |||
| Sterimol/B4: 6.96806 | Sterimol/L: 14.7366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.087 | Positive charged surface: 350.434 | Negative charged surface: 161.754 | Volume: 268 | |||
| Hydrophobic surface: 370.048 | Hydrophilic surface: 148.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
