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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H24N2O5/c1-12(2)15(16(21)20-10-6-9-14(20)17(22)23)19-18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,24)(H,22,23)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.2545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.391 g/mol | logS: -3.21383 | SlogP: 0.9447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0988746 | Sterimol/B1: 2.57518 | Sterimol/B2: 4.02458 | Sterimol/B3: 4.86772 | |||
| Sterimol/B4: 7.24287 | Sterimol/L: 17.0385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.517 | Positive charged surface: 376.665 | Negative charged surface: 235.851 | Volume: 334.875 | |||
| Hydrophobic surface: 435.891 | Hydrophilic surface: 176.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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