 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCNC(C(O)C(O)C(O)CO)C=O)C2=O |
| InChI: | InChI=1/C29H37N3O13/c1-28(44)11-5-4-6-15(35)17(11)23(39)18-12(28)7-13-20(32(2)3)24(40)19(26(42)29(13,45)25(18)41)27(43)31-10-30-14(8-33)21(37)22(38)16(36)9-34/h4-6,8,12-14,16,18,20-22,30,34-38,40,44-45H,7,9-10H2,1-3H3,(H,31,43)/p+1/t12-,13-,14-,16+,18+,20-,21-,22+,28+,29+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 636.631 g/mol | logS: -1.37405 | SlogP: -5.1263 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.121432 | Sterimol/B1: 5.25716 | Sterimol/B2: 5.32378 | Sterimol/B3: 6.13517 | |||
| Sterimol/B4: 6.77654 | Sterimol/L: 19.6772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.517 | Positive charged surface: 568.345 | Negative charged surface: 296.172 | Volume: 552.125 | |||
| Hydrophobic surface: 408.551 | Hydrophilic surface: 455.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 11 | Hydrogen bond acceptors: 14 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
