 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(=O )[O-])c5C)C(=C4)C)c(c3)C)C=1C |
| InChI: | InChI=1/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.1579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.578 g/mol | logS: -5.08834 | SlogP: 1.30081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032951 | Sterimol/B1: 3.22491 | Sterimol/B2: 3.25467 | Sterimol/B3: 4.90879 | |||
| Sterimol/B4: 9.33278 | Sterimol/L: 17.0303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.441 | Positive charged surface: 417.381 | Negative charged surface: 362.06 | Volume: 487.25 | |||
| Hydrophobic surface: 564.411 | Hydrophilic surface: 215.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
