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| SMILES: | OC1C2C3C(C(C2)C1O)C(=O)N(c1ccccc1C(=O)[O-])C3=O |
| InChI: | InChI=1/C16H15NO6/c18-12-7-5-8(13(12)19)11-10(7)14(20)17(15(11)21)9-4-2-1-3-6(9)16(22)23/h1-4,7-8,10-13,18-19H,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.289 g/mol | logS: -2.00697 | SlogP: -1.4728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0824084 | Sterimol/B1: 3.37423 | Sterimol/B2: 3.55699 | Sterimol/B3: 3.84597 | |||
| Sterimol/B4: 5.74362 | Sterimol/L: 14.2982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.16 | Positive charged surface: 261.675 | Negative charged surface: 226.484 | Volume: 269.375 | |||
| Hydrophobic surface: 271.638 | Hydrophilic surface: 216.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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