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| SMILES: | OC(CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.9629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.291 g/mol | logS: -0.52707 | SlogP: -8.0336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949727 | Sterimol/B1: 2.39394 | Sterimol/B2: 2.98403 | Sterimol/B3: 4.82275 | |||
| Sterimol/B4: 7.46497 | Sterimol/L: 14.9394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.117 | Positive charged surface: 217.533 | Negative charged surface: 215.716 | Volume: 266.25 | |||
| Hydrophobic surface: 219.638 | Hydrophilic surface: 312.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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