 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)C1C(C2C(CC1OC(=O)CCc1cc(OC)c(OC)c(OC)c1)C[NH+]1C(C2)c2[n H]c3cc(OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/p+1/t20-,24-,26+,29+,31-,34+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=138.619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 637.75 g/mol | logS: -5.34078 | SlogP: 3.16844 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.11564 | Sterimol/B1: 3.4055 | Sterimol/B2: 3.78536 | Sterimol/B3: 7.65465 | |||
| Sterimol/B4: 11.4228 | Sterimol/L: 23.6495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1007.2 | Positive charged surface: 842.991 | Negative charged surface: 158.542 | Volume: 615.25 | |||
| Hydrophobic surface: 901.835 | Hydrophilic surface: 105.365 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
