 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | ClCC(=O)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C21H24ClN7O7/c22-7-14(30)29-12(9-25-17-16(29)19(34)28-21(23)27-17)8-24-11-3-1-10(2-4-11)18(33)26-13(20(35)36)5-6-15(31)32/h1-4,12-13,24H,5-9H2,(H,26,33)(H,31,32)(H,35,36)(H4,23,25,27,28,34)/p-2/t12-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.0101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.902 g/mol | logS: -4.11496 | SlogP: -3.8703 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0689153 | Sterimol/B1: 2.31203 | Sterimol/B2: 4.73734 | Sterimol/B3: 6.3433 | |||
| Sterimol/B4: 6.65972 | Sterimol/L: 20.4015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.864 | Positive charged surface: 412.392 | Negative charged surface: 345.472 | Volume: 437 | |||
| Hydrophobic surface: 240.175 | Hydrophilic surface: 517.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
