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| SMILES: | O=C([O-])c1cc(NC(=O)C(CC)c2ccccc2)c(NC(=O)C(CC)c2ccccc2)cc1 |
| InChI: | InChI=1/C27H28N2O4/c1-3-21(18-11-7-5-8-12-18)25(30)28-23-16-15-20(27(32)33)17-24(23)29-26(31)22(4-2)19-13-9-6-10-14-19/h5-17,21-22H,3-4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/p-1/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.523 g/mol | logS: -7.11163 | SlogP: 4.3147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133597 | Sterimol/B1: 2.57776 | Sterimol/B2: 3.32111 | Sterimol/B3: 7.77084 | |||
| Sterimol/B4: 11.0416 | Sterimol/L: 18.4527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.079 | Positive charged surface: 436.206 | Negative charged surface: 339.873 | Volume: 442.75 | |||
| Hydrophobic surface: 597.72 | Hydrophilic surface: 178.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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