 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O -])C(=O)Nc1ccc([N+](=O)[O-])cc1)C |
| InChI: | InChI=1/C29H36N6O10/c1-15(2)25(34-28(42)22(31-17(4)36)13-18-5-11-21(37)12-6-18)29(43)30-16(3)26(40)33-23(14-24(38)39)27(41)32-19-7-9-20(10-8-19)35(44)45/h5-12,15-16,22-23,25,37H,13-14H2,1-4H3,(H,30,43)(H,31,36)(H,32,41)(H,33,40)(H,34,42)(H,38,39)/p-1/t16-,22+,23-,25-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.8618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 627.631 g/mol | logS: -5.73843 | SlogP: -0.74343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0531018 | Sterimol/B1: 2.52369 | Sterimol/B2: 5.56119 | Sterimol/B3: 6.99621 | |||
| Sterimol/B4: 7.46364 | Sterimol/L: 26.6855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 970.675 | Positive charged surface: 524.902 | Negative charged surface: 445.774 | Volume: 568 | |||
| Hydrophobic surface: 563.271 | Hydrophilic surface: 407.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
