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| SMILES: | P(=O)([O-])(CCC(=O)[O-])C1Cc2c(cccc2)C1C(=O)[O-] |
| InChI: | InChI=1/C13H15O6P/c14-11(15)5-6-20(18,19)10-7-8-3-1-2-4-9(8)12(10)13(16)17/h1-4,10,12H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/p-3/t10-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.9876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.207 g/mol | logS: -1.36546 | SlogP: -2.84703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.083094 | Sterimol/B1: 2.56444 | Sterimol/B2: 2.90723 | Sterimol/B3: 3.85795 | |||
| Sterimol/B4: 7.00014 | Sterimol/L: 15.2007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.593 | Positive charged surface: 215.827 | Negative charged surface: 261.766 | Volume: 247.125 | |||
| Hydrophobic surface: 254.786 | Hydrophilic surface: 222.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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