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| SMILES: | O=C1N=C(Nc2c1cc(cc2)CC(C(=O)[O-])c1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-])N |
| InChI: | InChI=1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/p-3/t14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.3475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.425 g/mol | logS: -4.87631 | SlogP: -2.97843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437288 | Sterimol/B1: 2.55002 | Sterimol/B2: 4.56152 | Sterimol/B3: 6.20044 | |||
| Sterimol/B4: 6.20098 | Sterimol/L: 22.0829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.591 | Positive charged surface: 370.255 | Negative charged surface: 367.336 | Volume: 412.375 | |||
| Hydrophobic surface: 294.784 | Hydrophilic surface: 442.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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