 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)C[NH+]1C(C2)c2[nH] c3cc(OC)ccc3c2CC1)CO |
| InChI: | InChI=1/C32H40N2O8/c1-37-19-6-7-20-21-8-9-34-15-18-12-28(42-32(36)17-10-26(38-2)31(41-5)27(11-17)39-3)30(40-4)23(16-35)22(18)14-25(34)29(21)33-24(20)13-19/h6-7,10-11,13,18,22-23,25,28,30,33,35H,8-9,12,14-16H2,1-5H3/p+1/t18-,22+,23+,25-,28-,30-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=149.619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 581.686 g/mol | logS: -5.10653 | SlogP: 2.66877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164516 | Sterimol/B1: 5.38196 | Sterimol/B2: 5.43401 | Sterimol/B3: 6.39978 | |||
| Sterimol/B4: 9.53095 | Sterimol/L: 20.5522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 871.976 | Positive charged surface: 723.274 | Negative charged surface: 143.282 | Volume: 559.75 | |||
| Hydrophobic surface: 751.474 | Hydrophilic surface: 120.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
