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| SMILES: | OC(=O)c1nc2c(nc1NCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cccc2 |
| InChI: | InChI=1/C22H20N4O7/c27-17(28)10-9-16(21(30)31)26-20(29)13-7-5-12(6-8-13)11-23-19-18(22(32)33)24-14-3-1-2-4-15(14)25-19/h1-8,16H,9-11H2,(H,23,25)(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.423 g/mol | logS: -2.90352 | SlogP: 2.2543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0428219 | Sterimol/B1: 3.48427 | Sterimol/B2: 4.41799 | Sterimol/B3: 4.99156 | |||
| Sterimol/B4: 6.72518 | Sterimol/L: 21.0851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.352 | Positive charged surface: 431.534 | Negative charged surface: 310.818 | Volume: 394.125 | |||
| Hydrophobic surface: 380.729 | Hydrophilic surface: 361.623 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules
