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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(=O)[ O-] |
| InChI: | InChI=1/C18H25N3O7/c1-9(2)15(21-16(25)12(19)8-14(23)24)17(26)20-13(18(27)28)7-10-3-5-11(22)6-4-10/h3-6,9,12-13,15,22H,7-8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/p-1/t12-,13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.9297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.404 g/mol | logS: -2.19532 | SlogP: -3.93933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124635 | Sterimol/B1: 2.48118 | Sterimol/B2: 2.65376 | Sterimol/B3: 5.29197 | |||
| Sterimol/B4: 9.72083 | Sterimol/L: 13.8921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.187 | Positive charged surface: 371.871 | Negative charged surface: 276.316 | Volume: 358.625 | |||
| Hydrophobic surface: 308.579 | Hydrophilic surface: 339.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 0 | ||||
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