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| SMILES: | O1CCCC1C\N=C(\C)/C=1C(=O)NC(=O)N(C=1O)c1ccccc1C |
| InChI: | InChI=1/C18H21N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-4,6,8,13,23H,5,7,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.8091 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.383 g/mol | logS: -3.39277 | SlogP: 2.46072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959898 | Sterimol/B1: 2.44003 | Sterimol/B2: 3.66506 | Sterimol/B3: 4.80164 | |||
| Sterimol/B4: 6.51253 | Sterimol/L: 17.3863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.445 | Positive charged surface: 392.958 | Negative charged surface: 207.487 | Volume: 324.375 | |||
| Hydrophobic surface: 453.911 | Hydrophilic surface: 146.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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
