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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CCC)C(=O)[O-] |
| InChI: | InChI=1/C18H26N2O5/c1-3-8-14(16(21)19-15(9-4-2)17(22)23)20-18(24)25-12-13-10-6-5-7-11-13/h5-7,10-11,14-15H,3-4,8-9,12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.7209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.407 g/mol | logS: -4.12509 | SlogP: 1.3827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123381 | Sterimol/B1: 2.4371 | Sterimol/B2: 4.12363 | Sterimol/B3: 5.72814 | |||
| Sterimol/B4: 8.50336 | Sterimol/L: 16.9534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.102 | Positive charged surface: 415.274 | Negative charged surface: 249.827 | Volume: 345.5 | |||
| Hydrophobic surface: 454.59 | Hydrophilic surface: 210.512 | |||||
| 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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