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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(OC2OC(C[NH3+])C(O)CC2[NH3 +])C(N)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+/m0/s1 |
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Potential Energy Epot(MMFF94)=143.117 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: 0.155607 | Sterimol/B1: 2.42795 | Sterimol/B2: 3.63759 | Sterimol/B3: 5.61934 | |||
| Sterimol/B4: 9.13611 | Sterimol/L: 16.2399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.583 | Positive charged surface: 608.447 | Negative charged surface: 86.1359 | Volume: 430.25 | |||
| Hydrophobic surface: 302.691 | Hydrophilic surface: 391.892 | |||||
| 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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