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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C16H22N2O5/c1-3-11(2)14(15(21)17-9-13(19)20)18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/p-1/t11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.0855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.353 g/mol | logS: -3.28266 | SlogP: 0.46 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11769 | Sterimol/B1: 2.35836 | Sterimol/B2: 3.50794 | Sterimol/B3: 5.99065 | |||
| Sterimol/B4: 6.32619 | Sterimol/L: 17.6622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.082 | Positive charged surface: 353.312 | Negative charged surface: 243.77 | Volume: 308.625 | |||
| Hydrophobic surface: 391.505 | Hydrophilic surface: 205.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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