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| SMILES: | O(CCC)c1ccccc1NC(CC(=O)[O-])C(=O)Nc1cc(NC(=O)C)ccc1 |
| InChI: | InChI=1/C21H25N3O5/c1-3-11-29-19-10-5-4-9-17(19)24-18(13-20(26)27)21(28)23-16-8-6-7-15(12-16)22-14(2)25/h4-10,12,18,24H,3,11,13H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.1405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.439 g/mol | logS: -4.10479 | SlogP: 1.993 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259619 | Sterimol/B1: 2.52125 | Sterimol/B2: 3.52768 | Sterimol/B3: 3.6353 | |||
| Sterimol/B4: 9.54316 | Sterimol/L: 20.0239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.922 | Positive charged surface: 425.692 | Negative charged surface: 286.229 | Volume: 384.25 | |||
| Hydrophobic surface: 527.251 | Hydrophilic surface: 184.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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