 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C=1C2=N\C(=C/c3[nH]c(\C=C/4\N=C(C=c5[nH]c=1c(CC(=O) [O-])c5C)C(C=C)=C\4C)c(C=C)c3C)\C(C)C2CCC(=O)[O-] |
| InChI: | InChI=1/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)31(34(43)44)33-22(11-30(41)42)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7-8,12-14,17,21,35,38H,1-2,9-11H2,3-6H3,(H,39,40)(H,41,42)(H,43,44)/p-3/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-31+,33-31+/t17-,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.644 g/mol | logS: -6.70247 | SlogP: 0.16581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180521 | Sterimol/B1: 2.72149 | Sterimol/B2: 4.88478 | Sterimol/B3: 6.61768 | |||
| Sterimol/B4: 13.0221 | Sterimol/L: 15.68 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 848.443 | Positive charged surface: 421.659 | Negative charged surface: 426.784 | Volume: 552.5 | |||
| Hydrophobic surface: 518.662 | Hydrophilic surface: 329.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
