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| SMILES: | OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)CCC(O)=O |
| InChI: | InChI=1/C21H20N2O6/c24-18(25)12-11-16(21(28)29)22-20(27)17(13-14-7-3-1-4-8-14)23-19(26)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b17-13-/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.399 g/mol | logS: -4.11822 | SlogP: 1.8917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971042 | Sterimol/B1: 2.99101 | Sterimol/B2: 3.458 | Sterimol/B3: 5.10825 | |||
| Sterimol/B4: 9.74453 | Sterimol/L: 16.9115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.422 | Positive charged surface: 363.028 | Negative charged surface: 305.394 | Volume: 362.375 | |||
| Hydrophobic surface: 431.977 | Hydrophilic surface: 236.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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
