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| SMILES: | Oc1cc(ccc1O)\C=C/C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/p-1/b9-7-/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.3613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.38 g/mol | logS: -3.57116 | SlogP: -0.29543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0952415 | Sterimol/B1: 2.50953 | Sterimol/B2: 3.66681 | Sterimol/B3: 4.59301 | |||
| Sterimol/B4: 8.98219 | Sterimol/L: 17.6906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.974 | Positive charged surface: 373.419 | Negative charged surface: 280.556 | Volume: 354.375 | |||
| Hydrophobic surface: 412.655 | Hydrophilic surface: 241.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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