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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C([NH2+]C)C3[O-])C([NH3+])CC2[NH3+] )C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C20H40N5O7/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/h8-19,25-26,28H,4-7,21-24H2,1-3H3/q-1/p+5/t8-,9+,10-,11+,12+,13-,14-,15-,16+,17+,18+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.608 g/mol | logS: 0.49686 | SlogP: -7.0434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200512 | Sterimol/B1: 3.19727 | Sterimol/B2: 4.42032 | Sterimol/B3: 6.01177 | |||
| Sterimol/B4: 7.72707 | Sterimol/L: 15.5311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.167 | Positive charged surface: 620.148 | Negative charged surface: 73.0196 | Volume: 446.625 | |||
| Hydrophobic surface: 391.874 | Hydrophilic surface: 301.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 5 | |||
| 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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