 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1)C\1N(CCCCCC(O)=O)C(=O)C(=O)/C/1=C(/O)\c1ccccc1 |
| InChI: | InChI=1/C24H25NO6/c1-31-18-12-8-11-17(15-18)21-20(22(28)16-9-4-2-5-10-16)23(29)24(30)25(21)14-7-3-6-13-19(26)27/h2,4-5,8-12,15,21,28H,3,6-7,13-14H2,1H3,(H,26,27)/b22-20-/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=97.1448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.465 g/mol | logS: -4.39605 | SlogP: 3.8574 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.113927 | Sterimol/B1: 2.29972 | Sterimol/B2: 4.37604 | Sterimol/B3: 4.55779 | |||
| Sterimol/B4: 10.6521 | Sterimol/L: 16.9303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.05 | Positive charged surface: 445.965 | Negative charged surface: 218.085 | Volume: 400 | |||
| Hydrophobic surface: 442.739 | Hydrophilic surface: 221.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
