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| SMILES: | O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NC(CC(=O)[O-])C(=O)[O-])c1c cccc1 |
| InChI: | InChI=1/C22H23N3O6/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21(29)24-18(22(30)31)13-19(26)27/h3-12,18H,13H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,30,31)/p-2/b17-12-/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=118.095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.425 g/mol | logS: -4.36476 | SlogP: -1.1018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107317 | Sterimol/B1: 2.7582 | Sterimol/B2: 3.89446 | Sterimol/B3: 5.77829 | |||
| Sterimol/B4: 8.15439 | Sterimol/L: 17.0587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.165 | Positive charged surface: 405.344 | Negative charged surface: 299.821 | Volume: 392.75 | |||
| Hydrophobic surface: 485.815 | Hydrophilic surface: 219.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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