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| SMILES: | Ic1cc(ccc1NC)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C13H15IN2O5/c1-15-9-3-2-7(6-8(9)14)12(19)16-10(13(20)21)4-5-11(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,16,19)(H,17,18)(H,20,21)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.16 g/mol | logS: -2.91526 | SlogP: -1.2887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105082 | Sterimol/B1: 3.72381 | Sterimol/B2: 4.94649 | Sterimol/B3: 4.96291 | |||
| Sterimol/B4: 5.4623 | Sterimol/L: 15.0734 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.709 | Positive charged surface: 253.498 | Negative charged surface: 294.211 | Volume: 282.125 | |||
| Hydrophobic surface: 325.107 | Hydrophilic surface: 222.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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