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| SMILES: | O1C(COC(c2ccc(OCC(=O)[O-])cc2)(c2ccccc2)c2ccccc2)C(O)CC1N1C= C(C)C(=O)NC1=O |
| InChI: | InChI=1/C31H30N2O8/c1-20-17-33(30(38)32-29(20)37)27-16-25(34)26(41-27)18-40-31(21-8-4-2-5-9-21,22-10-6-3-7-11-22)23-12-14-24(15-13-23)39-19-28(35)36/h2-15,17,25-27,34H,16,18-19H2,1H3,(H,35,36)(H,32,37,38)/p-1/t25-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.579 g/mol | logS: -6.24846 | SlogP: 2.3668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.275454 | Sterimol/B1: 5.32067 | Sterimol/B2: 6.85798 | Sterimol/B3: 7.20992 | |||
| Sterimol/B4: 9.19062 | Sterimol/L: 15.9963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.981 | Positive charged surface: 459.01 | Negative charged surface: 350.972 | Volume: 518.625 | |||
| Hydrophobic surface: 537.016 | Hydrophilic surface: 272.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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