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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C)CC(C)C )Cc1ccccc1)C |
| InChI: | InChI=1/C28H46N4O5/c1-17(2)13-21(29)25(33)30-22(14-18(3)4)26(34)31-23(15-19(5)6)27(35)32-24(28(36)37-7)16-20-11-9-8-10-12-20/h8-12,17-19,21-24H,13-16,29H2,1-7H3,(H,30,33)(H,31,34)(H,32,35)/p+1/t21-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.8394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.707 g/mol | logS: -6.69102 | SlogP: 1.60527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163316 | Sterimol/B1: 3.63971 | Sterimol/B2: 5.67709 | Sterimol/B3: 6.79028 | |||
| Sterimol/B4: 10.5905 | Sterimol/L: 18.6507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 936.849 | Positive charged surface: 673.286 | Negative charged surface: 263.563 | Volume: 545.25 | |||
| Hydrophobic surface: 685.738 | Hydrophilic surface: 251.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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