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| SMILES: | O=C1NC(C(O)=O)C(CCCCC)C1c1ccccc1 |
| InChI: | InChI=1/C16H21NO3/c1-2-3-5-10-12-13(11-8-6-4-7-9-11)15(18)17-14(12)16(19)20/h4,6-9,12-14H,2-3,5,10H2,1H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.7512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.348 g/mol | logS: -4.07614 | SlogP: 2.5497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125674 | Sterimol/B1: 3.29632 | Sterimol/B2: 3.56928 | Sterimol/B3: 4.00219 | |||
| Sterimol/B4: 6.88559 | Sterimol/L: 14.3531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.271 | Positive charged surface: 342.895 | Negative charged surface: 176.377 | Volume: 276.125 | |||
| Hydrophobic surface: 352.864 | Hydrophilic surface: 166.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
