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| SMILES: | O1C(O)C(NC(=O)C(=O)NC(Cc2ccccc2)C(=O)[O-])C(O)C(O)C1O |
| InChI: | InChI=1/C16H20N2O9/c19-10-9(15(25)27-16(26)11(10)20)18-13(22)12(21)17-8(14(23)24)6-7-4-2-1-3-5-7/h1-5,8-11,15-16,19-20,25-26H,6H2,(H,17,21)(H,18,22)(H,23,24)/p-1/t8-,9+,10-,11-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.2926 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.333 g/mol | logS: -1.26412 | SlogP: -4.66263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0703975 | Sterimol/B1: 2.4643 | Sterimol/B2: 3.42561 | Sterimol/B3: 3.74507 | |||
| Sterimol/B4: 8.87407 | Sterimol/L: 15.5918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.66 | Positive charged surface: 349.727 | Negative charged surface: 234.933 | Volume: 321.625 | |||
| Hydrophobic surface: 262.929 | Hydrophilic surface: 321.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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