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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(OC2OC(CN)C(O)CC2[NH3+])C( [NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+4/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.552 g/mol | logS: 1.88084 | SlogP: -9.163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202843 | Sterimol/B1: 2.39428 | Sterimol/B2: 4.02555 | Sterimol/B3: 5.84323 | |||
| Sterimol/B4: 9.69558 | Sterimol/L: 15.1873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.992 | Positive charged surface: 608.857 | Negative charged surface: 75.1353 | Volume: 425.625 | |||
| Hydrophobic surface: 303.065 | Hydrophilic surface: 380.927 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 14 | ||||||
| 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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