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| SMILES: | O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CNC(=O)\C=C\c1cc(OC)c(OC)cc1)C( =O)[O-] |
| InChI: | InChI=1/C25H28N2O8/c1-32-19-9-5-16(13-21(19)34-3)7-11-23(28)26-15-18(25(30)31)27-24(29)12-8-17-6-10-20(33-2)22(14-17)35-4/h5-14,18H,15H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/p-1/b11-7+,12-8+/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.1163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.497 g/mol | logS: -4.94093 | SlogP: 0.7985 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552254 | Sterimol/B1: 2.33505 | Sterimol/B2: 4.5166 | Sterimol/B3: 4.71055 | |||
| Sterimol/B4: 13.8853 | Sterimol/L: 22.1944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.085 | Positive charged surface: 592.375 | Negative charged surface: 254.711 | Volume: 457 | |||
| Hydrophobic surface: 662.202 | Hydrophilic surface: 184.883 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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