 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH+](CC)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1 =O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C31H37NO10/c1-6-32(7-2)18-11-21(41-14(3)26(18)34)42-20-13-31(39,15(4)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-9-8-10-19(40-5)22(16)29(25)37/h8-10,14,18,20-21,26,34,36,38-39H,6-7,11-13H2,1-5H3/p+1/t14-,18-,20+,21-,26+,31+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=123.321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.642 g/mol | logS: -4.87606 | SlogP: 1.09037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109253 | Sterimol/B1: 2.45439 | Sterimol/B2: 2.45678 | Sterimol/B3: 6.34164 | |||
| Sterimol/B4: 11.9283 | Sterimol/L: 17.6253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.004 | Positive charged surface: 591.382 | Negative charged surface: 251.621 | Volume: 537.625 | |||
| Hydrophobic surface: 572.331 | Hydrophilic surface: 270.673 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | 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 | ||||
|
