 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2OC(=O)CCC)CO1)(=O)[O-] |
| InChI: | InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/p-1/t10-,14-,15+,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=15.1444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.383 g/mol | logS: -4.05896 | SlogP: 0.0833 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0981658 | Sterimol/B1: 3.42325 | Sterimol/B2: 3.67181 | Sterimol/B3: 6.52727 | |||
| Sterimol/B4: 8.62211 | Sterimol/L: 20.0412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.364 | Positive charged surface: 464.156 | Negative charged surface: 245.208 | Volume: 393 | |||
| Hydrophobic surface: 397.097 | Hydrophilic surface: 312.267 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | 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 | ||||
|
