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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1ccc(NC(=O)CCC(=O)[O-])cc1 |
| InChI: | InChI=1/C16H21NO9/c18-7-10-13(22)14(23)15(24)16(26-10)25-9-3-1-8(2-4-9)17-11(19)5-6-12(20)21/h1-4,10,13-16,18,22-24H,5-7H2,(H,17,19)(H,20,21)/p-1/t10-,13-,14+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.334 g/mol | logS: -1.01953 | SlogP: -2.6661 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0441305 | Sterimol/B1: 3.04747 | Sterimol/B2: 3.37545 | Sterimol/B3: 4.08587 | |||
| Sterimol/B4: 6.24202 | Sterimol/L: 19.1398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.92 | Positive charged surface: 366.79 | Negative charged surface: 233.13 | Volume: 318.375 | |||
| Hydrophobic surface: 302.263 | Hydrophilic surface: 297.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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