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| SMILES: | O=C1N(CCOCC(=O)NC(C(=O)NC(CCC(O)=O)C(O)=O)C)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C20H23N3O9/c1-11(17(27)22-14(20(30)31)6-7-16(25)26)21-15(24)10-32-9-8-23-18(28)12-4-2-3-5-13(12)19(23)29/h2-5,11,14H,6-10H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,30,31)/t11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.0065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.416 g/mol | logS: -2.82509 | SlogP: -0.7619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806206 | Sterimol/B1: 3.85346 | Sterimol/B2: 4.57197 | Sterimol/B3: 6.46517 | |||
| Sterimol/B4: 6.6105 | Sterimol/L: 19.7937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.97 | Positive charged surface: 469.409 | Negative charged surface: 272.561 | Volume: 391 | |||
| Hydrophobic surface: 403.687 | Hydrophilic surface: 338.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
