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| SMILES: | O(C)c1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C(O)C)C2)C1=O |
| InChI: | InChI=1/C19H25N3O5/c1-11(23)17(24)20-13-7-8-22-16(10-13)18(25)21-15(19(22)26)9-12-3-5-14(27-2)6-4-12/h3-6,11,13,15-16,23H,7-10H2,1-2H3,(H,20,24)(H,21,25)/t11-,13-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.425 g/mol | logS: -2.7079 | SlogP: -0.40733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427382 | Sterimol/B1: 1.969 | Sterimol/B2: 3.30289 | Sterimol/B3: 3.89862 | |||
| Sterimol/B4: 7.07304 | Sterimol/L: 20.6184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.887 | Positive charged surface: 442.583 | Negative charged surface: 200.304 | Volume: 350.625 | |||
| Hydrophobic surface: 442.049 | Hydrophilic surface: 200.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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: no related molecules available.