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| SMILES: | O=C1N(C(C(CC)C)C(=O)NCCCC(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O5/c1-3-11(2)15(16(24)19-10-6-9-14(22)23)21-17(25)12-7-4-5-8-13(12)20-18(21)26/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,19,24)(H,20,26)(H,22,23)/t11-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.398 g/mol | logS: -3.32998 | SlogP: 2.07 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0752615 | Sterimol/B1: 2.9432 | Sterimol/B2: 3.91948 | Sterimol/B3: 4.12759 | |||
| Sterimol/B4: 6.65912 | Sterimol/L: 18.741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.71 | Positive charged surface: 376.042 | Negative charged surface: 226.668 | Volume: 331.25 | |||
| Hydrophobic surface: 378.535 | Hydrophilic surface: 224.175 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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