 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)C(=O)[O-])cccc 6)c1c3cccc1 |
| InChI: | InChI=1/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t17-,25+,26+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=107.231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.446 g/mol | logS: -6.67433 | SlogP: 2.9054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674519 | Sterimol/B1: 2.27534 | Sterimol/B2: 4.5454 | Sterimol/B3: 5.15489 | |||
| Sterimol/B4: 8.82176 | Sterimol/L: 15.4599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.698 | Positive charged surface: 317.077 | Negative charged surface: 264.161 | Volume: 394.375 | |||
| Hydrophobic surface: 415.266 | Hydrophilic surface: 189.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
