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| SMILES: | O=C(NC(C(=O)NC(C(=O)[O-])C)C)C(NC(=O)CCC(NC(=O)C([NH3+])C)C( =O)N)CCCC[NH3+] |
| InChI: | InChI=1/C20H37N7O7/c1-10(22)17(30)27-13(16(23)29)7-8-15(28)26-14(6-4-5-9-21)19(32)24-11(2)18(31)25-12(3)20(33)34/h10-14H,4-9,21-22H2,1-3H3,(H2,23,29)(H,24,32)(H,25,31)(H,26,28)(H,27,30)(H,33,34)/p+1/t10-,11+,12+,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.9637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.566 g/mol | logS: -1.82024 | SlogP: -5.9766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905899 | Sterimol/B1: 3.31681 | Sterimol/B2: 4.54488 | Sterimol/B3: 7.37699 | |||
| Sterimol/B4: 9.93915 | Sterimol/L: 21.7743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 879.232 | Positive charged surface: 632.139 | Negative charged surface: 247.093 | Volume: 467.75 | |||
| Hydrophobic surface: 368.083 | Hydrophilic surface: 511.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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