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| SMILES: | O(CC)c1cc(ccc1C(=O)[O-])CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1 |
| InChI: | InChI=1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.1212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.587 g/mol | logS: -6.2088 | SlogP: 3.98067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212595 | Sterimol/B1: 2.33908 | Sterimol/B2: 5.49046 | Sterimol/B3: 6.49394 | |||
| Sterimol/B4: 9.35748 | Sterimol/L: 16.5012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.528 | Positive charged surface: 511.73 | Negative charged surface: 253.797 | Volume: 467.625 | |||
| Hydrophobic surface: 601.707 | Hydrophilic surface: 163.821 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 0 | ||||
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