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| SMILES: | OCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C10H17N3O7/c11-5(10(19)20)1-2-7(15)13-6(4-14)9(18)12-3-8(16)17/h5-6,14H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-1/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.2352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.252 g/mol | logS: 0.00362 | SlogP: -6.5298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421283 | Sterimol/B1: 2.93089 | Sterimol/B2: 3.64781 | Sterimol/B3: 3.69028 | |||
| Sterimol/B4: 4.12838 | Sterimol/L: 17.7552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.044 | Positive charged surface: 307.414 | Negative charged surface: 207.63 | Volume: 244.625 | |||
| Hydrophobic surface: 165.762 | Hydrophilic surface: 349.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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