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| SMILES: | O1C(C[NH3+])C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O )C(NC(=O)C(O)CC[NH3+])CC1[NH3+] |
| InChI: | InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=150.934 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.64 g/mol | logS: 2.00725 | SlogP: -11.2914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158374 | Sterimol/B1: 2.32173 | Sterimol/B2: 5.28015 | Sterimol/B3: 6.81977 | |||
| Sterimol/B4: 8.61916 | Sterimol/L: 16.7072 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.571 | Positive charged surface: 695.321 | Negative charged surface: 127.249 | Volume: 519.5 | |||
| Hydrophobic surface: 327.369 | Hydrophilic surface: 495.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 13 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 16 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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