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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.7804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.59681 | SlogP: 1.68117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0755451 | Sterimol/B1: 2.49826 | Sterimol/B2: 3.29442 | Sterimol/B3: 5.21104 | |||
| Sterimol/B4: 9.9298 | Sterimol/L: 18.4196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.984 | Positive charged surface: 401.619 | Negative charged surface: 289.365 | Volume: 389.125 | |||
| Hydrophobic surface: 507.093 | Hydrophilic surface: 183.891 | |||||
| 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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