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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.3325 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: 0.0675173 | Sterimol/B1: 2.28406 | Sterimol/B2: 3.48307 | Sterimol/B3: 4.59303 | |||
| Sterimol/B4: 8.1027 | Sterimol/L: 18.9595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.054 | Positive charged surface: 366.967 | Negative charged surface: 292.087 | Volume: 352.875 | |||
| Hydrophobic surface: 404.994 | Hydrophilic surface: 254.06 | |||||
| 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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