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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C (=O)[O-] |
| InChI: | InChI=1/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31)/p+2/t16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.8159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.557 g/mol | logS: -1.87092 | SlogP: -3.91093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156043 | Sterimol/B1: 2.54334 | Sterimol/B2: 5.29699 | Sterimol/B3: 7.37431 | |||
| Sterimol/B4: 8.04425 | Sterimol/L: 18.7066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.22 | Positive charged surface: 607.718 | Negative charged surface: 185.502 | Volume: 440.875 | |||
| Hydrophobic surface: 384.08 | Hydrophilic surface: 409.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| 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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