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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2nc3c(nc2C(=O)[O-])cccc 3)cc1 |
| InChI: | InChI=1/C21H18N4O7/c26-16(27)10-9-15(20(29)30)25-19(28)11-5-7-12(8-6-11)22-18-17(21(31)32)23-13-3-1-2-4-14(13)24-18/h1-8,15H,9-10H2,(H,22,24)(H,25,28)(H,26,27)(H,29,30)(H,31,32)/p-3/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.372 g/mol | logS: -3.74083 | SlogP: -1.8847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615782 | Sterimol/B1: 3.05839 | Sterimol/B2: 4.70162 | Sterimol/B3: 5.50361 | |||
| Sterimol/B4: 8.43318 | Sterimol/L: 17.362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.762 | Positive charged surface: 307.319 | Negative charged surface: 363.444 | Volume: 372.75 | |||
| Hydrophobic surface: 334.943 | Hydrophilic surface: 335.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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