 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3O)C2OC(=O)CCC)CO1)(=O)[O- ] |
| InChI: | InChI=1/C18H24N5O9P/c1-3-5-10(24)21-15-12-16(20-8-19-15)23(18(26)22-12)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,22,26)(H,27,28)(H,19,20,21,24)/p-1/t9-,13-,14-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=1.75174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.382 g/mol | logS: -4.29875 | SlogP: -0.2111 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.058556 | Sterimol/B1: 2.5258 | Sterimol/B2: 5.62959 | Sterimol/B3: 6.84509 | |||
| Sterimol/B4: 6.89092 | Sterimol/L: 19.8675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.666 | Positive charged surface: 497.075 | Negative charged surface: 253.591 | Volume: 397.5 | |||
| Hydrophobic surface: 377.005 | Hydrophilic surface: 373.661 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
