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| SMILES: | O=C(c1cc(C(=O)[O-])c(cc1)C(=O)NCCCC)c1cc(C(=O)[O-])c(cc1)C(= O)NCCCC |
| InChI: | InChI=1/C25H28N2O7/c1-3-5-11-26-22(29)17-9-7-15(13-19(17)24(31)32)21(28)16-8-10-18(20(14-16)25(33)34)23(30)27-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)(H,33,34)/p-2 |
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Potential Energy Epot(MMFF94)=48.8096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.49 g/mol | logS: -6.29805 | SlogP: 0.7044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03344 | Sterimol/B1: 2.498 | Sterimol/B2: 2.8635 | Sterimol/B3: 6.15547 | |||
| Sterimol/B4: 7.10862 | Sterimol/L: 25.4431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.331 | Positive charged surface: 469.96 | Negative charged surface: 328.371 | Volume: 435.375 | |||
| Hydrophobic surface: 513.261 | Hydrophilic surface: 285.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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