 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O )c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3/p+1/t12-,15-,17+,19+,24+,29+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.587 g/mol | logS: -4.01174 | SlogP: -0.71743 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.085725 | Sterimol/B1: 3.71348 | Sterimol/B2: 5.10032 | Sterimol/B3: 6.02005 | |||
| Sterimol/B4: 7.9925 | Sterimol/L: 18.2286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.513 | Positive charged surface: 594.534 | Negative charged surface: 208.979 | Volume: 509.5 | |||
| Hydrophobic surface: 501.712 | Hydrophilic surface: 301.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 3 | Oprea's lead like rule: 0 | ||||
|
