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| SMILES: | O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH 3+] |
| InChI: | InChI=1/C12H25N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17,19-20H,1-2,13-16H2/q-1/p+4/t3-,4-,5+,6-,7-,8-,9+,10+,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.7627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.386 g/mol | logS: 1.81476 | SlogP: -7.5446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13572 | Sterimol/B1: 2.46732 | Sterimol/B2: 4.47682 | Sterimol/B3: 4.95731 | |||
| Sterimol/B4: 5.36707 | Sterimol/L: 13.5451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.966 | Positive charged surface: 481.333 | Negative charged surface: 60.6335 | Volume: 292.875 | |||
| Hydrophobic surface: 191.566 | Hydrophilic surface: 350.4 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 4 | |||
| 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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