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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C14H19N3O5/c18-12(9-3-1-2-4-10(9)13(19)20)17-11(14(21)22)5-8-6-15-7-16-8/h6-7,9-11H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-1/t9-,10+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.5676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.314 g/mol | logS: -1.93359 | SlogP: -2.83773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186396 | Sterimol/B1: 3.5432 | Sterimol/B2: 3.79562 | Sterimol/B3: 5.01736 | |||
| Sterimol/B4: 7.09798 | Sterimol/L: 12.6198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.725 | Positive charged surface: 358.466 | Negative charged surface: 152.259 | Volume: 275.375 | |||
| Hydrophobic surface: 256.092 | Hydrophilic surface: 254.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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: 1 | ||||
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