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| SMILES: | OC(C(O)C(=O)[O-])C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C15H16N2O7/c18-11(12(19)15(23)24)13(20)17-10(14(21)22)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-12,16,18-19H,5H2,(H,17,20)(H,21,22)(H,23,24)/p-2/t10-,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.5516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.284 g/mol | logS: -1.98988 | SlogP: -3.58323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.298097 | Sterimol/B1: 2.38571 | Sterimol/B2: 3.07643 | Sterimol/B3: 5.56096 | |||
| Sterimol/B4: 8.24881 | Sterimol/L: 11.0999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.739 | Positive charged surface: 253.488 | Negative charged surface: 258.656 | Volume: 281.5 | |||
| Hydrophobic surface: 228.821 | Hydrophilic surface: 285.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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