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| SMILES: | O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)NC2=O)(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H24N2O7/c1-8(2)7-19(18(25)26)13-12(16(23)20-17(13)24)14(21-19)9-5-10(27-3)15(22)11(6-9)28-4/h5-6,8,12-14,21-22H,7H2,1-4H3,(H,25,26)(H,20,23,24)/p-1/t12-,13+,14-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.4 g/mol | logS: -3.05042 | SlogP: -0.4272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185678 | Sterimol/B1: 2.80461 | Sterimol/B2: 3.60031 | Sterimol/B3: 6.49473 | |||
| Sterimol/B4: 7.44606 | Sterimol/L: 14.7591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.401 | Positive charged surface: 416.53 | Negative charged surface: 179.871 | Volume: 352.625 | |||
| Hydrophobic surface: 344.392 | Hydrophilic surface: 252.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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