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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC([NH+](CC(=O)[O-])CC(O)=O)C(=O)[O-] |
| InChI: | InChI=1/C18H24N2O8/c21-15(22)10-20(11-16(23)24)14(17(25)26)8-4-5-9-19-18(27)28-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.646 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.388 g/mol | logS: -2.59506 | SlogP: -2.8126 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615077 | Sterimol/B1: 4.08775 | Sterimol/B2: 4.34197 | Sterimol/B3: 4.60294 | |||
| Sterimol/B4: 5.10698 | Sterimol/L: 20.2012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.339 | Positive charged surface: 393.546 | Negative charged surface: 283.792 | Volume: 359.75 | |||
| Hydrophobic surface: 371.158 | Hydrophilic surface: 306.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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