 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(=O)([O-])(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CCC1OC(N2C=C(C)C( =O)NC2=O)CC1N=[N+]=[N-] |
| InChI: | InChI=1/C23H28N7O7P/c1-13-12-30(23(33)26-21(13)31)20-10-17(27-29-24)19(37-20)7-8-38(34,35)28-18(22(32)36-2)9-14-11-25-16-6-4-3-5-15(14)16/h3-6,11-12,17-20,25H,7-10H2,1-2H3,(H,26,31,33)(H2,28,34,35)/p-1/t17-,18+,19+,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-3.0794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.485 g/mol | logS: -2.78323 | SlogP: 0.96437 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.081716 | Sterimol/B1: 4.1943 | Sterimol/B2: 4.42682 | Sterimol/B3: 4.9278 | |||
| Sterimol/B4: 10.2922 | Sterimol/L: 20.72 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.296 | Positive charged surface: 484.99 | Negative charged surface: 357.222 | Volume: 473.375 | |||
| Hydrophobic surface: 516.792 | Hydrophilic surface: 328.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
