 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(O C)=O |
| InChI: | InChI=1/C24H36N4O7/c1-14(2)11-18(23(32)34-5)27-21(30)17(12-19(25)29)26-22(31)20(15(3)4)28-24(33)35-13-16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,11-13H2,1-5H3,(H2,25,29)(H,26,31)(H,27,30)(H,28,33)/t17-,18-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.7766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.573 g/mol | logS: -4.81179 | SlogP: 1.2679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0755301 | Sterimol/B1: 2.48745 | Sterimol/B2: 4.6629 | Sterimol/B3: 4.99848 | |||
| Sterimol/B4: 9.23474 | Sterimol/L: 22.2786 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.889 | Positive charged surface: 578.151 | Negative charged surface: 267.737 | Volume: 473.625 | |||
| Hydrophobic surface: 574.895 | Hydrophilic surface: 270.994 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.