 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C23H26N2O5/c1-15(26)24-13-7-6-12-21(22(27)28)25-23(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21H,6-7,12-14H2,1H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.4823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.462 g/mol | logS: -5.13417 | SlogP: 1.95 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0239999 | Sterimol/B1: 2.69333 | Sterimol/B2: 3.82759 | Sterimol/B3: 4.3428 | |||
| Sterimol/B4: 9.26398 | Sterimol/L: 19.7624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.267 | Positive charged surface: 428.924 | Negative charged surface: 285.626 | Volume: 394.125 | |||
| Hydrophobic surface: 543.322 | Hydrophilic surface: 180.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
