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| SMILES: | OC(=O)c1nc2c(nc1Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cccc2 |
| InChI: | InChI=1/C21H18N4O7/c26-16(27)10-9-15(20(29)30)25-19(28)11-5-7-12(8-6-11)22-18-17(21(31)32)23-13-3-1-2-4-14(13)24-18/h1-8,15H,9-10H2,(H,22,24)(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.396 g/mol | logS: -2.95948 | SlogP: 2.1194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107439 | Sterimol/B1: 2.58568 | Sterimol/B2: 4.61198 | Sterimol/B3: 6.08995 | |||
| Sterimol/B4: 8.74465 | Sterimol/L: 16.8419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.004 | Positive charged surface: 397.949 | Negative charged surface: 302.055 | Volume: 375.625 | |||
| Hydrophobic surface: 340.84 | Hydrophilic surface: 359.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
