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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C)Cc1ccccc1 |
| InChI: | InChI=1/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/p-2/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.328 g/mol | logS: -2.36868 | SlogP: -2.50143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112083 | Sterimol/B1: 2.21753 | Sterimol/B2: 3.94111 | Sterimol/B3: 3.95623 | |||
| Sterimol/B4: 8.89752 | Sterimol/L: 15.1803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.822 | Positive charged surface: 297.077 | Negative charged surface: 280.745 | Volume: 306.25 | |||
| Hydrophobic surface: 340.234 | Hydrophilic surface: 237.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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