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| SMILES: | O=C([O-])C([NH+](CC[NH+](C(C(=O)[O-])C)CC(=O)[O-])CC(=O)[O-] )C |
| InChI: | InChI=1/C12H20N2O8/c1-7(11(19)20)13(5-9(15)16)3-4-14(6-10(17)18)8(2)12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2/t7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.282 g/mol | logS: -1.01712 | SlogP: -9.4672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.295585 | Sterimol/B1: 2.31896 | Sterimol/B2: 4.75556 | Sterimol/B3: 5.04983 | |||
| Sterimol/B4: 6.41854 | Sterimol/L: 12.6331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.408 | Positive charged surface: 242.617 | Negative charged surface: 266.791 | Volume: 276.375 | |||
| Hydrophobic surface: 157.752 | Hydrophilic surface: 351.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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