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| SMILES: | O=C1N(CCCC(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C15H17N3O5/c1-9(14(21)22)16-12(19)7-4-8-18-13(20)10-5-2-3-6-11(10)17-15(18)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.1564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.317 g/mol | logS: -2.41122 | SlogP: 1.0438 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554616 | Sterimol/B1: 2.26244 | Sterimol/B2: 3.22543 | Sterimol/B3: 4.88192 | |||
| Sterimol/B4: 5.32257 | Sterimol/L: 18.4649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.071 | Positive charged surface: 347.912 | Negative charged surface: 213.159 | Volume: 285.25 | |||
| Hydrophobic surface: 315.167 | Hydrophilic surface: 245.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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
