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| SMILES: | O=C(NCCCC(CCCNC(=O)c1ccccc1)(C(=O)[O-])C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C23H26N2O6/c26-19(17-9-3-1-4-10-17)24-15-7-13-23(21(28)29,22(30)31)14-8-16-25-20(27)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/p-2 |
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Potential Energy Epot(MMFF94)=66.391 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.453 g/mol | logS: -4.42218 | SlogP: -0.107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.014121 | Sterimol/B1: 3.45062 | Sterimol/B2: 3.74975 | Sterimol/B3: 4.1122 | |||
| Sterimol/B4: 4.82184 | Sterimol/L: 24.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.83 | Positive charged surface: 408.301 | Negative charged surface: 340.529 | Volume: 402.875 | |||
| Hydrophobic surface: 531.301 | Hydrophilic surface: 217.529 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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