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| SMILES: | O1c2c(ccc(OCC(=O)NC(CCC(=O)[O-])C(=O)[O-])c2C)C(=CC1=O)CCCC |
| InChI: | InChI=1/C21H25NO8/c1-3-4-5-13-10-19(26)30-20-12(2)16(8-6-14(13)20)29-11-17(23)22-15(21(27)28)7-9-18(24)25/h6,8,10,15H,3-5,7,9,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.7357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.414 g/mol | logS: -5.62675 | SlogP: -0.36878 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499268 | Sterimol/B1: 2.31986 | Sterimol/B2: 3.61312 | Sterimol/B3: 5.04663 | |||
| Sterimol/B4: 9.53336 | Sterimol/L: 18.3205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.236 | Positive charged surface: 412.309 | Negative charged surface: 296.926 | Volume: 382.5 | |||
| Hydrophobic surface: 409.756 | Hydrophilic surface: 299.48 | |||||
| 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: 0 | ||||
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