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| SMILES: | OC(C(O)C(O)CO)C(O)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C15H21NO8/c17-7-10(18)11(19)12(20)13(21)14(22)16-9(15(23)24)6-8-4-2-1-3-5-8/h1-5,9-13,17-21H,6-7H2,(H,16,22)(H,23,24)/p-1/t9-,10+,11+,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.4026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.324 g/mol | logS: -0.83607 | SlogP: -4.10033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203183 | Sterimol/B1: 2.42571 | Sterimol/B2: 3.92979 | Sterimol/B3: 4.14637 | |||
| Sterimol/B4: 8.60649 | Sterimol/L: 14.2043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.047 | Positive charged surface: 313.175 | Negative charged surface: 223.872 | Volume: 300.5 | |||
| Hydrophobic surface: 284.715 | Hydrophilic surface: 252.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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