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| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)CCC2[NH3+])C([NH3+])CCC1C([NH3 +])C |
| InChI: | InChI=1/C16H33N5O4/c1-8(18)12-6-4-10(20)16(24-12)25-15-9(19)3-5-11(14(15)23)21(2)13(22)7-17/h8-12,14-16,23H,3-7,17-20H2,1-2H3/p+4/t8-,9+,10-,11-,12+,14-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.503 g/mol | logS: 0.27956 | SlogP: -5.0483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.247427 | Sterimol/B1: 2.26815 | Sterimol/B2: 3.42691 | Sterimol/B3: 6.96659 | |||
| Sterimol/B4: 7.53304 | Sterimol/L: 13.5376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.535 | Positive charged surface: 558.342 | Negative charged surface: 60.193 | Volume: 363.625 | |||
| Hydrophobic surface: 311.058 | Hydrophilic surface: 307.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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