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| SMILES: | OC(C(N)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+]) N)C(=O)[O-])C |
| InChI: | InChI=1/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/p+1/t12-,13-,14+,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.18219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.609 g/mol | logS: -1.59893 | SlogP: -6.7392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122205 | Sterimol/B1: 5.15174 | Sterimol/B2: 6.10335 | Sterimol/B3: 6.50651 | |||
| Sterimol/B4: 7.27249 | Sterimol/L: 20.5814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 866.609 | Positive charged surface: 670.78 | Negative charged surface: 195.829 | Volume: 478 | |||
| Hydrophobic surface: 384.454 | Hydrophilic surface: 482.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 5 | ||||||
| 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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