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| SMILES: | O(Cc1ccccc1)C(=O)N\C(=N\CCCC(NC(OC(C)(C)C)=O)C(=O)[O-])\N |
| InChI: | InChI=1/C19H28N4O6/c1-19(2,3)29-18(27)22-14(15(24)25)10-7-11-21-16(20)23-17(26)28-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,22,27)(H,24,25)(H3,20,21,23,26)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.32619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.447 g/mol | logS: -3.92797 | SlogP: 0.9173 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621806 | Sterimol/B1: 2.59968 | Sterimol/B2: 2.81572 | Sterimol/B3: 5.34035 | |||
| Sterimol/B4: 9.17498 | Sterimol/L: 19.5988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.052 | Positive charged surface: 479.106 | Negative charged surface: 257.946 | Volume: 390.75 | |||
| Hydrophobic surface: 448.097 | Hydrophilic surface: 288.955 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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