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| SMILES: | O1c2c(ccc(OCC(=O)NC(CCC(=O)[O-])C(=O)[O-])c2)C(=CC1=O)C |
| InChI: | InChI=1/C17H17NO8/c1-9-6-16(22)26-13-7-10(2-3-11(9)13)25-8-14(19)18-12(17(23)24)4-5-15(20)21/h2-3,6-7,12H,4-5,8H2,1H3,(H,18,19)(H,20,21)(H,23,24)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.306 g/mol | logS: -3.92062 | SlogP: -1.8475 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555717 | Sterimol/B1: 3.34025 | Sterimol/B2: 3.38248 | Sterimol/B3: 4.92541 | |||
| Sterimol/B4: 6.23087 | Sterimol/L: 17.3839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.458 | Positive charged surface: 304.926 | Negative charged surface: 302.532 | Volume: 309.375 | |||
| Hydrophobic surface: 314.601 | Hydrophilic surface: 292.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 1 | ||||
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