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| SMILES: | O1C(CN)C(O)C(O)C([NH3+])C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O )C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+4/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.551 g/mol | logS: 2.28515 | SlogP: -10.1922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.189528 | Sterimol/B1: 2.43568 | Sterimol/B2: 4.06056 | Sterimol/B3: 5.76883 | |||
| Sterimol/B4: 9.63521 | Sterimol/L: 15.383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.747 | Positive charged surface: 613.604 | Negative charged surface: 84.1424 | Volume: 430.25 | |||
| Hydrophobic surface: 277.978 | Hydrophilic surface: 419.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 15 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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