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| SMILES: | Oc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C20H18N2O7/c23-16-9-5-4-8-13(16)10-14(21-18(26)12-6-2-1-3-7-12)19(27)22-15(20(28)29)11-17(24)25/h1-10,15,23H,11H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/p-2/b14-10-/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.8682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.355 g/mol | logS: -4.0754 | SlogP: -1.4622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145865 | Sterimol/B1: 3.10257 | Sterimol/B2: 4.40774 | Sterimol/B3: 4.53666 | |||
| Sterimol/B4: 9.2443 | Sterimol/L: 15.2136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.985 | Positive charged surface: 299.145 | Negative charged surface: 334.84 | Volume: 353.375 | |||
| Hydrophobic surface: 393.233 | Hydrophilic surface: 240.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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