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| SMILES: | O=C([O-])C1C2C3C(C(CC2)C1C(=O)[O-])C3[NH3+] |
| InChI: | InChI=1/C11H15NO4/c12-9-5-3-1-2-4(6(5)9)8(11(15)16)7(3)10(13)14/h3-9H,1-2,12H2,(H,13,14)(H,15,16)/p-1/t3-,4+,5+,6-,7+,8-,9- |
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Potential Energy Epot(MMFF94)=48.9891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 224.236 g/mol | logS: -1.06533 | SlogP: -3.3851 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.466008 | Sterimol/B1: 2.1425 | Sterimol/B2: 3.61868 | Sterimol/B3: 5.03986 | |||
| Sterimol/B4: 6.18048 | Sterimol/L: 10.3394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 389.172 | Positive charged surface: 247.709 | Negative charged surface: 141.464 | Volume: 199.875 | |||
| Hydrophobic surface: 168.006 | Hydrophilic surface: 221.166 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 1 | |||
| 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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