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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C([NH3+])CC2N)C([NH3+])CCC 1C([NH3+])C |
| InChI: | InChI=1/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+3/t8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.6 g/mol | logS: 0.5196 | SlogP: -5.7386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.256417 | Sterimol/B1: 3.28052 | Sterimol/B2: 4.36417 | Sterimol/B3: 5.9241 | |||
| Sterimol/B4: 7.64042 | Sterimol/L: 15.5544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.372 | Positive charged surface: 564.611 | Negative charged surface: 87.7612 | Volume: 444.25 | |||
| Hydrophobic surface: 360.193 | Hydrophilic surface: 292.179 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 13 | ||||||
| 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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