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| SMILES: | Oc1c(C2NC(CC2(C(=O)[O-])C(=O)[O-])C(=O)[O-])c(cnc1C)CO |
| InChI: | InChI=1/C14H16N2O8/c1-5-9(18)8(6(4-17)3-15-5)10-14(12(21)22,13(23)24)2-7(16-10)11(19)20/h3,7,10,16-18H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/t7-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.264 g/mol | logS: -0.34022 | SlogP: -4.41108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.199832 | Sterimol/B1: 2.14182 | Sterimol/B2: 4.23974 | Sterimol/B3: 4.56222 | |||
| Sterimol/B4: 8.33324 | Sterimol/L: 12.5848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.983 | Positive charged surface: 244.918 | Negative charged surface: 239.065 | Volume: 270.625 | |||
| Hydrophobic surface: 195.113 | Hydrophilic surface: 288.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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