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| SMILES: | O=C([O-])c1ccc(NC(=O)CC(C(CCC(C)C)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C18H25NO5/c1-11(2)4-9-15(18(23)24)12(3)10-16(20)19-14-7-5-13(6-8-14)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/p-2/t12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.3544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.384 g/mol | logS: -4.81659 | SlogP: 0.8171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449258 | Sterimol/B1: 2.16763 | Sterimol/B2: 3.40937 | Sterimol/B3: 5.41838 | |||
| Sterimol/B4: 5.9339 | Sterimol/L: 18.9378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.12 | Positive charged surface: 342.56 | Negative charged surface: 269.561 | Volume: 328.625 | |||
| Hydrophobic surface: 363.34 | Hydrophilic surface: 248.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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