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| SMILES: | Clc1ccc(cc1)C(OC1C([O-])C(OC1COC(=O)c1ccc(Cl)cc1)N1C=C(CC=C) C(=O)NC1=O)=O |
| InChI: | InChI=1/C26H21Cl2N2O8/c1-2-3-16-12-30(26(35)29-22(16)32)23-20(31)21(38-25(34)15-6-10-18(28)11-7-15)19(37-23)13-36-24(33)14-4-8-17(27)9-5-14/h2,4-12,19-21,23H,1,3,13H2,(H,29,32,35)/q-1/t19-,20-,21+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.4882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 560.366 g/mol | logS: -7.18361 | SlogP: 3.9116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.274506 | Sterimol/B1: 2.36101 | Sterimol/B2: 3.13713 | Sterimol/B3: 10.3226 | |||
| Sterimol/B4: 10.6 | Sterimol/L: 18.1698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.476 | Positive charged surface: 359.376 | Negative charged surface: 456.1 | Volume: 474.625 | |||
| Hydrophobic surface: 554.586 | Hydrophilic surface: 260.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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