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| SMILES: | O1C(OC2CCC(OC)C(O)C2N(C(=O)C[NH3+])C)C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C17H34N4O5/c1-9(19)11-5-4-10(20)17(25-11)26-12-6-7-13(24-3)16(23)15(12)21(2)14(22)8-18/h9-13,15-17,23H,4-8,18-20H2,1-3H3/p+3/t9-,10-,11+,12+,13-,15+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.62 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.506 g/mol | logS: -0.19611 | SlogP: -3.6438 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.323354 | Sterimol/B1: 2.39512 | Sterimol/B2: 4.95316 | Sterimol/B3: 5.86035 | |||
| Sterimol/B4: 8.44952 | Sterimol/L: 13.8023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.634 | Positive charged surface: 559.481 | Negative charged surface: 72.1538 | Volume: 376.25 | |||
| Hydrophobic surface: 374.49 | Hydrophilic surface: 257.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 8 | ||||||
| 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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