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| SMILES: | O1c2cc(ccc2OC1)C(NC(=O)C(OCC)OCC)Cc1ccccc1NC(=O)c1ccccc1 |
| InChI: | InChI=1/C28H30N2O6/c1-3-33-28(34-4-2)27(32)30-23(21-14-15-24-25(17-21)36-18-35-24)16-20-12-8-9-13-22(20)29-26(31)19-10-6-5-7-11-19/h5-15,17,23,28H,3-4,16,18H2,1-2H3,(H,29,31)(H,30,32)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.556 g/mol | logS: -6.1059 | SlogP: 4.56217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165736 | Sterimol/B1: 2.33934 | Sterimol/B2: 5.77371 | Sterimol/B3: 7.64162 | |||
| Sterimol/B4: 9.19834 | Sterimol/L: 17.6083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.885 | Positive charged surface: 486.572 | Negative charged surface: 298.313 | Volume: 472.375 | |||
| Hydrophobic surface: 621.524 | Hydrophilic surface: 163.361 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.