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| SMILES: | OC(C(NC(=O)C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+])C(=O)[O-])C |
| InChI: | InChI=1/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/p+1/t9-,10+,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.59 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.42 g/mol | logS: -0.70228 | SlogP: -4.3844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0563363 | Sterimol/B1: 2.22563 | Sterimol/B2: 4.60846 | Sterimol/B3: 5.3557 | |||
| Sterimol/B4: 5.61785 | Sterimol/L: 18.4003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.636 | Positive charged surface: 466.837 | Negative charged surface: 158.799 | Volume: 330.875 | |||
| Hydrophobic surface: 314.149 | Hydrophilic surface: 311.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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