 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(C(=O)N1C2CCC(CC2)C1C(=O)[O-])C)CCc1ccccc1)CC |
| InChI: | InChI=1/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/p-1/t15-,17-,18+,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.51 g/mol | logS: -3.95517 | SlogP: 1.04847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155378 | Sterimol/B1: 2.56784 | Sterimol/B2: 3.39 | Sterimol/B3: 6.27728 | |||
| Sterimol/B4: 10.8953 | Sterimol/L: 17.5605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.04 | Positive charged surface: 454.04 | Negative charged surface: 261.999 | Volume: 414.125 | |||
| Hydrophobic surface: 564.011 | Hydrophilic surface: 152.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
