 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(N2C=CC(=O)NC2=O)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/p-1/t7-,8-,11+,12+,13+,14+,15+,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-4.6286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.362 g/mol | logS: -0.55958 | SlogP: -5.5578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854206 | Sterimol/B1: 3.56535 | Sterimol/B2: 4.40952 | Sterimol/B3: 5.23547 | |||
| Sterimol/B4: 9.40191 | Sterimol/L: 18.1847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.815 | Positive charged surface: 416.459 | Negative charged surface: 336.356 | Volume: 419.375 | |||
| Hydrophobic surface: 278.182 | Hydrophilic surface: 474.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
