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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3947 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: 0.161669 | Sterimol/B1: 2.87645 | Sterimol/B2: 3.73996 | Sterimol/B3: 5.34172 | |||
| Sterimol/B4: 6.50103 | Sterimol/L: 13.6024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.795 | Positive charged surface: 467.718 | Negative charged surface: 66.0772 | Volume: 295.25 | |||
| Hydrophobic surface: 174.238 | Hydrophilic surface: 359.557 | |||||
| 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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