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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NCC(=O)[O-])Cc1ccccc1 |
| InChI: | InChI=1/C17H24N2O5/c1-11(2)8-14(17(23)24)19-16(22)13(18-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.7172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.372 g/mol | logS: -3.43142 | SlogP: -1.78203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180168 | Sterimol/B1: 3.14626 | Sterimol/B2: 5.65882 | Sterimol/B3: 6.01794 | |||
| Sterimol/B4: 6.33228 | Sterimol/L: 14.1764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.784 | Positive charged surface: 323.569 | Negative charged surface: 267.215 | Volume: 321.875 | |||
| Hydrophobic surface: 362.744 | Hydrophilic surface: 228.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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