 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C23H23NO6/c1-2-6-16-12-22(26)30-20-13-17(9-10-18(16)20)29-14-21(25)24-19(23(27)28)11-15-7-4-3-5-8-15/h3-5,7-10,12-13,19H,2,6,11,14H2,1H3,(H,24,25)(H,27,28)/p-1/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.7717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.43 g/mol | logS: -6.44045 | SlogP: 1.64527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430262 | Sterimol/B1: 3.47053 | Sterimol/B2: 3.72701 | Sterimol/B3: 3.95969 | |||
| Sterimol/B4: 8.1717 | Sterimol/L: 18.0506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.648 | Positive charged surface: 401.957 | Negative charged surface: 303.691 | Volume: 387.625 | |||
| Hydrophobic surface: 492.216 | Hydrophilic surface: 213.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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 | ||||
|
