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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.33 g/mol | logS: -3.42096 | SlogP: -1.12403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.083258 | Sterimol/B1: 2.49858 | Sterimol/B2: 3.43012 | Sterimol/B3: 4.36581 | |||
| Sterimol/B4: 7.13788 | Sterimol/L: 15.6542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.14 | Positive charged surface: 288.003 | Negative charged surface: 260.136 | Volume: 291.25 | |||
| Hydrophobic surface: 344.07 | Hydrophilic surface: 204.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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