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| SMILES: | O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)N(C)C2=O)(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C20H26N2O7/c1-9(2)8-20(19(26)27)14-13(17(24)22(3)18(14)25)15(21-20)10-6-11(28-4)16(23)12(7-10)29-5/h6-7,9,13-15,21,23H,8H2,1-5H3,(H,26,27)/p-1/t13-,14-,15-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.7561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.427 g/mol | logS: -2.94443 | SlogP: -0.085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.283404 | Sterimol/B1: 2.78165 | Sterimol/B2: 5.00012 | Sterimol/B3: 5.88185 | |||
| Sterimol/B4: 6.00694 | Sterimol/L: 14.7883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.581 | Positive charged surface: 440.98 | Negative charged surface: 180.6 | Volume: 371.625 | |||
| Hydrophobic surface: 412.326 | Hydrophilic surface: 209.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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