 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC([NH+](C)C)C2 OC(=O)CC)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C |
| InChI: | InChI=1/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/p+1/t20-,21+,22-,23-,24+,25+,26-,27+,29-,31+,32-,33-,34-,35-,37-,38-,39-,40-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=188.499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 791.009 g/mol | logS: -4.35683 | SlogP: 1.3294 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.398865 | Sterimol/B1: 2.45738 | Sterimol/B2: 4.56588 | Sterimol/B3: 7.68376 | |||
| Sterimol/B4: 12.4444 | Sterimol/L: 16.534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 929.565 | Positive charged surface: 711.442 | Negative charged surface: 218.123 | Volume: 784.375 | |||
| Hydrophobic surface: 653.095 | Hydrophilic surface: 276.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 18 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
