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| SMILES: | OC(=O)C(NC(=O)CNC(=O)C(N)CCC(O)=O)Cc1ccccc1 |
| InChI: | InChI=1/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.0699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.359 g/mol | logS: -1.53178 | SlogP: -0.89323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0587879 | Sterimol/B1: 2.49591 | Sterimol/B2: 3.31577 | Sterimol/B3: 4.323 | |||
| Sterimol/B4: 8.98091 | Sterimol/L: 17.2493 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.729 | Positive charged surface: 382.282 | Negative charged surface: 246.447 | Volume: 319.375 | |||
| Hydrophobic surface: 310.836 | Hydrophilic surface: 317.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
