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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(O)=O |
| InChI: | InChI=1/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.1897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.441 g/mol | logS: -3.44 | SlogP: 3.3274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336344 | Sterimol/B1: 2.91087 | Sterimol/B2: 3.91751 | Sterimol/B3: 3.94017 | |||
| Sterimol/B4: 10.0033 | Sterimol/L: 20.2884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.795 | Positive charged surface: 480.012 | Negative charged surface: 248.783 | Volume: 370.5 | |||
| Hydrophobic surface: 481.401 | Hydrophilic surface: 247.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
