 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1c(OCCCC(CCC(=O)[O-])C(=O)[O-])cc(cc1OC)Cc1cnc(nc1N)N |
| InChI: | InChI=1/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-2/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.8061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.33 g/mol | logS: -4.39287 | SlogP: 0.05807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656893 | Sterimol/B1: 2.91362 | Sterimol/B2: 4.06506 | Sterimol/B3: 4.44808 | |||
| Sterimol/B4: 10.574 | Sterimol/L: 18.963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.296 | Positive charged surface: 461.717 | Negative charged surface: 291.579 | Volume: 412.25 | |||
| Hydrophobic surface: 419.235 | Hydrophilic surface: 334.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
