 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)CC(NC(=O)C([NH3+])CC(C)C)C(=O)NC(CC(CC)C)C( =O)NC(C(=O)N)C |
| InChI: | InChI=1/C27H43N5O6/c1-6-17(4)13-21(26(36)30-18(5)24(29)34)32-27(37)22(31-25(35)20(28)12-16(2)3)14-23(33)38-15-19-10-8-7-9-11-19/h7-11,16-18,20-22H,6,12-15,28H2,1-5H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,37)/p+1/t17-,18+,20-,21-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.1418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.678 g/mol | logS: -6.07304 | SlogP: 0.4387 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108056 | Sterimol/B1: 2.18831 | Sterimol/B2: 2.49063 | Sterimol/B3: 7.2939 | |||
| Sterimol/B4: 12.9462 | Sterimol/L: 18.4491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 930.093 | Positive charged surface: 627.472 | Negative charged surface: 302.621 | Volume: 541.25 | |||
| Hydrophobic surface: 572.073 | Hydrophilic surface: 358.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
