 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1c2c(ccc(c2)C(=O)NC(C(=O)NC2CCCCC2)CO)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C24H24N2O5/c27-13-20(24(31)25-15-6-2-1-3-7-15)26-23(30)14-10-11-18-19(12-14)22(29)17-9-5-4-8-16(17)21(18)28/h4-5,8-12,15,20,27H,1-3,6-7,13H2,(H,25,31)(H,26,30)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.465 g/mol | logS: -5.4723 | SlogP: 2.0016 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357776 | Sterimol/B1: 3.12211 | Sterimol/B2: 3.53079 | Sterimol/B3: 4.19516 | |||
| Sterimol/B4: 5.74604 | Sterimol/L: 21.8716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.377 | Positive charged surface: 435.829 | Negative charged surface: 257.548 | Volume: 392.875 | |||
| Hydrophobic surface: 516.609 | Hydrophilic surface: 176.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.