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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.913 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: 0.334116 | Sterimol/B1: 2.28519 | Sterimol/B2: 5.00728 | Sterimol/B3: 5.76097 | |||
| Sterimol/B4: 7.40732 | Sterimol/L: 13.2283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.627 | Positive charged surface: 538.233 | Negative charged surface: 39.3938 | Volume: 365.625 | |||
| Hydrophobic surface: 333.978 | Hydrophilic surface: 243.649 | |||||
| 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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