 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(=O)C2[NH2+]CCC2)C=C(CC1O)C(=O)NC(C(C)C)C(OC)=O |
| InChI: | InChI=1/C18H29N3O6/c1-9(2)14(18(26)27-3)21-16(24)10-7-12(15(23)13(22)8-10)20-17(25)11-5-4-6-19-11/h7,9,11-15,19,22-23H,4-6,8H2,1-3H3,(H,20,25)(H,21,24)/p+1/t11-,12-,13-,14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.1058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -1.51062 | SlogP: -2.4373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681214 | Sterimol/B1: 2.21062 | Sterimol/B2: 3.62358 | Sterimol/B3: 5.03947 | |||
| Sterimol/B4: 8.11313 | Sterimol/L: 18.9851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.34 | Positive charged surface: 505.714 | Negative charged surface: 163.626 | Volume: 369.375 | |||
| Hydrophobic surface: 406.331 | Hydrophilic surface: 263.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
