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| SMILES: | OC1N=C(NC(C1)C1NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC([N H3+])CCC[NH3+])CNC1=O)CO)CO)=C\NC(=O)N)N |
| InChI: | InChI=1/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+2/b13-7-/t10-,11+,12+,14-,15-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=1.22773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 687.716 g/mol | logS: -0.69037 | SlogP: -10.3164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.292208 | Sterimol/B1: 4.17281 | Sterimol/B2: 4.45759 | Sterimol/B3: 6.44641 | |||
| Sterimol/B4: 11.7124 | Sterimol/L: 18.7457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 941.785 | Positive charged surface: 716.072 | Negative charged surface: 225.713 | Volume: 596.625 | |||
| Hydrophobic surface: 373.834 | Hydrophilic surface: 567.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 13 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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