 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC(Oc2ccc(cc2)CC(N)C(OC )=O)=O)CO1)(=O)[O-] |
| InChI: | InChI=1/C24H27N6O11P/c1-36-24(33)14(25)8-12-2-4-13(5-3-12)38-16(31)6-7-17(32)40-20-19-15(9-37-42(34,35)41-19)39-23(20)30-11-29-18-21(26)27-10-28-22(18)30/h2-5,10-11,14-15,19-20,23H,6-9,25H2,1H3,(H,34,35)(H2,26,27,28)/p-1/t14-,15+,19-,20+,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.5574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 605.477 g/mol | logS: -4.16795 | SlogP: -1.44463 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0394711 | Sterimol/B1: 3.34887 | Sterimol/B2: 3.96671 | Sterimol/B3: 5.57179 | |||
| Sterimol/B4: 8.01483 | Sterimol/L: 25.029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.799 | Positive charged surface: 575.497 | Negative charged surface: 308.302 | Volume: 501 | |||
| Hydrophobic surface: 483.824 | Hydrophilic surface: 399.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
