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| SMILES: | O1C(CCC2[NH2+]C(CO)C([O-])C(O)C2O)C(O)C(O)C(O)C1OC |
| InChI: | InChI=1/C14H26NO9/c1-23-14-13(22)12(21)10(19)7(24-14)3-2-5-8(17)11(20)9(18)6(4-16)15-5/h5-17,19-22H,2-4H2,1H3/q-1/p+1/t5-,6+,7+,8+,9-,10-,11+,12-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.368 g/mol | logS: 1.14594 | SlogP: -4.952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631343 | Sterimol/B1: 2.36757 | Sterimol/B2: 3.11359 | Sterimol/B3: 3.65442 | |||
| Sterimol/B4: 8.42074 | Sterimol/L: 14.4665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.328 | Positive charged surface: 430.267 | Negative charged surface: 136.06 | Volume: 308.75 | |||
| Hydrophobic surface: 313.003 | Hydrophilic surface: 253.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| 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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