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| SMILES: | FC1C(O)C(NC(=O)C)C(OC1(O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/p-1/t4-,5-,6-,7-,8-,9+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.5829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.253 g/mol | logS: 0.31481 | SlogP: -4.8386 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.158084 | Sterimol/B1: 2.1772 | Sterimol/B2: 3.07374 | Sterimol/B3: 4.12373 | |||
| Sterimol/B4: 9.95973 | Sterimol/L: 12.2164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.011 | Positive charged surface: 281.786 | Negative charged surface: 214.225 | Volume: 257.25 | |||
| Hydrophobic surface: 184.096 | Hydrophilic surface: 311.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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