 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(n2c3ncnc(N)c3nc2)CC1O )(=O)[O-] |
| InChI: | InChI=1/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(32)12(37-13)4-35-39(33,34)38-10-2-14(36-11(10)3-31)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/p-1/t9-,10+,11+,12-,13-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.448 g/mol | logS: -3.55026 | SlogP: -2.2502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0876773 | Sterimol/B1: 3.03264 | Sterimol/B2: 5.31016 | Sterimol/B3: 6.87028 | |||
| Sterimol/B4: 7.31559 | Sterimol/L: 20.6576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.74 | Positive charged surface: 579.19 | Negative charged surface: 222.55 | Volume: 454.125 | |||
| Hydrophobic surface: 335.264 | Hydrophilic surface: 466.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
