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| SMILES: | O=C(NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C)C(NC(=O)C[NH3+])Cc1ccc cc1 |
| InChI: | InChI=1/C18H24N4O7/c1-10(16(26)22-13(18(28)29)8-15(24)25)20-17(27)12(21-14(23)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)/p-1/t10-,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.9208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.403 g/mol | logS: -2.3263 | SlogP: -5.16483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0874945 | Sterimol/B1: 1.969 | Sterimol/B2: 5.60291 | Sterimol/B3: 6.86977 | |||
| Sterimol/B4: 7.06225 | Sterimol/L: 18.2632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.216 | Positive charged surface: 396.998 | Negative charged surface: 291.219 | Volume: 369.625 | |||
| Hydrophobic surface: 331.989 | Hydrophilic surface: 356.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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