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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)CNC(=O)\C=C\C(OC)=O)C(=O)[O-] |
| InChI: | InChI=1/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-12(18)16(24)20-13(17(25)26)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/p-1/b7-6+/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.361 g/mol | logS: -2.26474 | SlogP: -2.65793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0414192 | Sterimol/B1: 3.04642 | Sterimol/B2: 4.20017 | Sterimol/B3: 5.15088 | |||
| Sterimol/B4: 6.78162 | Sterimol/L: 19.2289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.873 | Positive charged surface: 392.903 | Negative charged surface: 256.969 | Volume: 342 | |||
| Hydrophobic surface: 358.846 | Hydrophilic surface: 291.027 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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