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| SMILES: | O(C(C)C)c1ccc(cc1)C(=O)NC(CCCCNC(=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C24H30N2O5/c1-17(2)31-20-13-11-19(12-14-20)23(28)26-21(24(29)30)10-6-7-15-25-22(27)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,21H,6-7,10,15-16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.505 g/mol | logS: -5.09935 | SlogP: 1.85127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0349435 | Sterimol/B1: 2.92079 | Sterimol/B2: 4.54848 | Sterimol/B3: 4.88162 | |||
| Sterimol/B4: 8.8605 | Sterimol/L: 22.3829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.712 | Positive charged surface: 488.477 | Negative charged surface: 307.235 | Volume: 426 | |||
| Hydrophobic surface: 599.75 | Hydrophilic surface: 195.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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