 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc2cc(C)c(cc12)C)(=O)([ O-])[O-] |
| InChI: | InChI=1/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-2/t13-,14+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.8557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.344 g/mol | logS: -3.04654 | SlogP: -2.98706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0660358 | Sterimol/B1: 2.65635 | Sterimol/B2: 4.01724 | Sterimol/B3: 4.21795 | |||
| Sterimol/B4: 10.5648 | Sterimol/L: 16.3989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.343 | Positive charged surface: 330.958 | Negative charged surface: 320.385 | Volume: 369.625 | |||
| Hydrophobic surface: 308.513 | Hydrophilic surface: 342.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
