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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C)CO)C |
| InChI: | InChI=1/C16H23N3O5/c1-10(14(21)19-13(9-20)16(23)24-2)18-15(22)12(17)8-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/p+1/t10-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.1827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.384 g/mol | logS: -1.96486 | SlogP: -2.00563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0489388 | Sterimol/B1: 2.35763 | Sterimol/B2: 3.1079 | Sterimol/B3: 4.58595 | |||
| Sterimol/B4: 6.88276 | Sterimol/L: 19.3088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.579 | Positive charged surface: 434.425 | Negative charged surface: 190.154 | Volume: 328.75 | |||
| Hydrophobic surface: 418.691 | Hydrophilic surface: 205.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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