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| SMILES: | O1C(C[NH3+])C(O)C(O)C(NC(=O)c2ccccc2)C1OC1C(O)C(O)C([NH3+])C C1[NH3+] |
| InChI: | InChI=1/C19H30N4O7/c20-7-11-14(25)15(26)12(23-18(28)8-4-2-1-3-5-8)19(29-11)30-17-10(22)6-9(21)13(24)16(17)27/h1-5,9-17,19,24-27H,6-7,20-22H2,(H,23,28)/p+3/t9-,10+,11-,12+,13-,14+,15-,16-,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.494 g/mol | logS: -0.38722 | SlogP: -5.7947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.32484 | Sterimol/B1: 2.3651 | Sterimol/B2: 3.0803 | Sterimol/B3: 6.17726 | |||
| Sterimol/B4: 11.0713 | Sterimol/L: 13.3533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.581 | Positive charged surface: 520.436 | Negative charged surface: 131.144 | Volume: 397.5 | |||
| Hydrophobic surface: 357.384 | Hydrophilic surface: 294.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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