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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)/t4-,5-,6-,7-,8-,9+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=99.3957 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.261 g/mol | logS: 0.57526 | SlogP: -3.5039 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.154129 | Sterimol/B1: 2.1126 | Sterimol/B2: 3.30117 | Sterimol/B3: 3.58345 | |||
| Sterimol/B4: 11.0562 | Sterimol/L: 12.8377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.295 | Positive charged surface: 329.503 | Negative charged surface: 176.791 | Volume: 261 | |||
| Hydrophobic surface: 171.995 | Hydrophilic surface: 334.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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Ions/Tautomers related molecules
