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| SMILES: | OC=1N(CCCC)C(=O)NC(=O)C=1\C=N\CC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,22H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/p-1/b14-5+ |
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Potential Energy Epot(MMFF94)=7.91174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.301 g/mol | logS: -1.88032 | SlogP: -1.9552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0464549 | Sterimol/B1: 2.22301 | Sterimol/B2: 2.78822 | Sterimol/B3: 4.22042 | |||
| Sterimol/B4: 7.49442 | Sterimol/L: 18.111 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.147 | Positive charged surface: 371.343 | Negative charged surface: 199.804 | Volume: 286.375 | |||
| Hydrophobic surface: 262.205 | Hydrophilic surface: 308.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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