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| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)C(O)CC2[NH3+])C([NH3+])CCC1C([ NH3+])C |
| InChI: | InChI=1/C16H33N5O5/c1-7(18)11-4-3-8(19)16(25-11)26-15-9(20)5-10(22)13(14(15)24)21(2)12(23)6-17/h7-11,13-16,22,24H,3-6,17-20H2,1-2H3/p+4/t7-,8+,9-,10+,11+,13+,14+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.502 g/mol | logS: 0.68387 | SlogP: -6.0775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187375 | Sterimol/B1: 3.27525 | Sterimol/B2: 3.57804 | Sterimol/B3: 5.48726 | |||
| Sterimol/B4: 6.207 | Sterimol/L: 15.1013 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.852 | Positive charged surface: 553.704 | Negative charged surface: 41.1474 | Volume: 364.875 | |||
| Hydrophobic surface: 326.948 | Hydrophilic surface: 267.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 9 | ||||||
| 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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