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| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C([O-])C1N1C=CC(=O)N C1=O |
| InChI: | InChI=1/C28H25N2O6/c31-23-16-17-30(27(34)29-23)26-25(33)24(32)22(36-26)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32H,18H2,(H,29,31,34)/q-1/t22-,24-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.516 g/mol | logS: -5.59205 | SlogP: 3.257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.298933 | Sterimol/B1: 3.11292 | Sterimol/B2: 3.15625 | Sterimol/B3: 8.05674 | |||
| Sterimol/B4: 8.38898 | Sterimol/L: 15.0574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.074 | Positive charged surface: 386.809 | Negative charged surface: 320.264 | Volume: 454.75 | |||
| Hydrophobic surface: 550.774 | Hydrophilic surface: 156.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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