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| SMILES: | OC1CC(N(C1)C(=O)C(NC(OCc1ccccc1)=O)C)C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22)/p-1/t10-,12+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.5561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.336 g/mol | logS: -2.40598 | SlogP: -0.7206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878645 | Sterimol/B1: 2.26473 | Sterimol/B2: 4.21157 | Sterimol/B3: 4.43902 | |||
| Sterimol/B4: 6.22639 | Sterimol/L: 17.127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.012 | Positive charged surface: 338.515 | Negative charged surface: 247.497 | Volume: 305.5 | |||
| Hydrophobic surface: 365.871 | Hydrophilic surface: 220.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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