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| SMILES: | O(Cc1ccccc1)C(=O)NC1(CCCC1)C(=O)NC(C(C)C)C(O)=O |
| InChI: | InChI=1/C19H26N2O5/c1-13(2)15(16(22)23)20-17(24)19(10-6-7-11-19)21-18(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.4245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.426 g/mol | logS: -3.46291 | SlogP: 2.7174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140071 | Sterimol/B1: 2.11625 | Sterimol/B2: 3.37582 | Sterimol/B3: 5.331 | |||
| Sterimol/B4: 10.0092 | Sterimol/L: 15.1785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.958 | Positive charged surface: 416.501 | Negative charged surface: 213.458 | Volume: 347.125 | |||
| Hydrophobic surface: 465.589 | Hydrophilic surface: 164.369 | |||||
| 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
