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| SMILES: | O(C(C)(C)C)C(=O)CCCCCC(NC(OCc1ccccc1)=O)C(=O)[O-] |
| InChI: | InChI=1/C20H29NO6/c1-20(2,3)27-17(22)13-9-5-8-12-16(18(23)24)21-19(25)26-14-15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3,(H,21,25)(H,23,24)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.4472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.445 g/mol | logS: -4.25637 | SlogP: 2.5899 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0354948 | Sterimol/B1: 2.76381 | Sterimol/B2: 3.8537 | Sterimol/B3: 4.21151 | |||
| Sterimol/B4: 10.1143 | Sterimol/L: 20.4851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.287 | Positive charged surface: 468.188 | Negative charged surface: 265.099 | Volume: 378.5 | |||
| Hydrophobic surface: 526.175 | Hydrophilic surface: 207.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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