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| SMILES: | O1C2C(OC3OC(CC(=O)C13O)CCCC)C(O)C([NH2+]C)C([O-])C2[NH2+]C |
| InChI: | InChI=1/C17H29N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,22-23H,4-7H2,1-3H3/q-1/p+2/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.2231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.442 g/mol | logS: -1.12336 | SlogP: -3.3695 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122511 | Sterimol/B1: 3.04616 | Sterimol/B2: 3.51689 | Sterimol/B3: 4.74722 | |||
| Sterimol/B4: 8.60021 | Sterimol/L: 15.3892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.217 | Positive charged surface: 510.067 | Negative charged surface: 126.15 | Volume: 348.75 | |||
| Hydrophobic surface: 387.007 | Hydrophilic surface: 249.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 2 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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