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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC(NC(OC)=O)C(O)=O |
| InChI: | InChI=1/C16H22N2O6/c1-23-16(22)18-13(14(19)20)9-5-6-10-17-15(21)24-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,21)(H,18,22)(H,19,20)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.0115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.36 g/mol | logS: -2.45837 | SlogP: 2.1587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0296542 | Sterimol/B1: 2.38223 | Sterimol/B2: 3.49121 | Sterimol/B3: 3.83983 | |||
| Sterimol/B4: 8.31863 | Sterimol/L: 20.8143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.454 | Positive charged surface: 449.444 | Negative charged surface: 205.011 | Volume: 318.25 | |||
| Hydrophobic surface: 440.352 | Hydrophilic surface: 214.102 | |||||
| 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
