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| SMILES: | O1C(CO)C(O)C(O)C1N1C=C(OCCCc2ccccc2)C(=O)NC1=O |
| InChI: | InChI=1/C18H22N2O7/c21-10-13-14(22)15(23)17(27-13)20-9-12(16(24)19-18(20)25)26-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-15,17,21-23H,4,7-8,10H2,(H,19,24,25)/t13-,14+,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=106.42 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.381 g/mol | logS: -1.9892 | SlogP: -0.53203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623565 | Sterimol/B1: 3.48973 | Sterimol/B2: 3.88179 | Sterimol/B3: 4.94962 | |||
| Sterimol/B4: 6.34386 | Sterimol/L: 17.0102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.464 | Positive charged surface: 408.619 | Negative charged surface: 206.845 | Volume: 332.875 | |||
| Hydrophobic surface: 369.622 | Hydrophilic surface: 245.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.