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| SMILES: | Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C16H22N2O6/c1-16(2,3)24-15(23)18-12(14(22)17-9-13(20)21)8-10-4-6-11(19)7-5-10/h4-7,12,19H,8-9H2,1-3H3,(H,17,22)(H,18,23)(H,20,21)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.6851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.352 g/mol | logS: -2.71784 | SlogP: -0.30593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109669 | Sterimol/B1: 3.55198 | Sterimol/B2: 3.90308 | Sterimol/B3: 4.92194 | |||
| Sterimol/B4: 7.18147 | Sterimol/L: 15.8021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.65 | Positive charged surface: 362.083 | Negative charged surface: 228.566 | Volume: 316 | |||
| Hydrophobic surface: 333.457 | Hydrophilic surface: 257.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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