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| SMILES: | O1C(OC2C([NH3+])C(O)C(OC)C(NC)C2O)C([NH3+])CCC1C([NH2+]C)C |
| InChI: | InChI=1/C16H34N4O5/c1-7(19-2)9-6-5-8(17)16(24-9)25-14-10(18)12(21)15(23-4)11(20-3)13(14)22/h7-16,19-22H,5-6,17-18H2,1-4H3/p+3/t7-,8-,9+,10+,11+,12-,13-,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.495 g/mol | logS: 0.63403 | SlogP: -4.9822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215301 | Sterimol/B1: 3.4031 | Sterimol/B2: 4.35918 | Sterimol/B3: 4.5903 | |||
| Sterimol/B4: 8.14074 | Sterimol/L: 12.6799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.377 | Positive charged surface: 540.254 | Negative charged surface: 45.1231 | Volume: 363.625 | |||
| Hydrophobic surface: 391.893 | Hydrophilic surface: 193.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| 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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