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| SMILES: | O1C(C(CC1=O)CCC(=O)Nc1cc(C(=O)[O-])c(O)cc1)c1ccccc1 |
| InChI: | InChI=1/C20H19NO6/c22-16-8-7-14(11-15(16)20(25)26)21-17(23)9-6-13-10-18(24)27-19(13)12-4-2-1-3-5-12/h1-5,7-8,11,13,19,22H,6,9-10H2,(H,21,23)(H,25,26)/p-1/t13-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.365 g/mol | logS: -3.82172 | SlogP: 1.8743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474899 | Sterimol/B1: 2.44283 | Sterimol/B2: 3.0879 | Sterimol/B3: 4.51049 | |||
| Sterimol/B4: 8.3662 | Sterimol/L: 16.5799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.153 | Positive charged surface: 317.558 | Negative charged surface: 295.595 | Volume: 334.375 | |||
| Hydrophobic surface: 387.422 | Hydrophilic surface: 225.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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