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| SMILES: | O1C(C)C(O)c2c(c(O)c(cc2)C(=O)NC(Cc2ccccc2)C(=O)[O-])C1=O |
| InChI: | InChI=1/C20H19NO7/c1-10-16(22)12-7-8-13(17(23)15(12)20(27)28-10)18(24)21-14(19(25)26)9-11-5-3-2-4-6-11/h2-8,10,14,16,22-23H,9H2,1H3,(H,21,24)(H,25,26)/p-1/t10-,14+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.1603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.364 g/mol | logS: -3.88352 | SlogP: 0.17097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118828 | Sterimol/B1: 2.32636 | Sterimol/B2: 4.71852 | Sterimol/B3: 5.72847 | |||
| Sterimol/B4: 6.73983 | Sterimol/L: 14.6054 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.79 | Positive charged surface: 329.465 | Negative charged surface: 258.325 | Volume: 341.25 | |||
| Hydrophobic surface: 346.746 | Hydrophilic surface: 241.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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