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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)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)/t16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.9881 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.541 g/mol | logS: -1.68364 | SlogP: -0.42583 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153094 | Sterimol/B1: 4.70232 | Sterimol/B2: 4.97046 | Sterimol/B3: 5.28902 | |||
| Sterimol/B4: 7.53143 | Sterimol/L: 19.1701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.271 | Positive charged surface: 560.262 | Negative charged surface: 201.009 | Volume: 425.625 | |||
| Hydrophobic surface: 386.552 | Hydrophilic surface: 374.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| 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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