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| SMILES: | O1C2C(OC1)C=C(CC2O)C(=O)NC(C(O)C)C(=O)NCCO |
| InChI: | InChI=1/C14H22N2O7/c1-7(18)11(14(21)15-2-3-17)16-13(20)8-4-9(19)12-10(5-8)22-6-23-12/h5,7,9-12,17-19H,2-4,6H2,1H3,(H,15,21)(H,16,20)/t7-,9+,10+,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.337 g/mol | logS: -0.34106 | SlogP: -2.607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750091 | Sterimol/B1: 2.40779 | Sterimol/B2: 3.68007 | Sterimol/B3: 4.10548 | |||
| Sterimol/B4: 7.0785 | Sterimol/L: 17.6374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.131 | Positive charged surface: 419.168 | Negative charged surface: 145.963 | Volume: 291.5 | |||
| Hydrophobic surface: 294.394 | Hydrophilic surface: 270.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.