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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O7/c25-19(26)12-11-17(24-22(30)31-14-16-9-5-2-6-10-16)20(27)23-18(21(28)29)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/p-2/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.8142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.425 g/mol | logS: -4.20604 | SlogP: -0.44473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180354 | Sterimol/B1: 2.56166 | Sterimol/B2: 5.29585 | Sterimol/B3: 6.90761 | |||
| Sterimol/B4: 8.01127 | Sterimol/L: 16.5744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.831 | Positive charged surface: 370.546 | Negative charged surface: 328.285 | Volume: 392.125 | |||
| Hydrophobic surface: 448.595 | Hydrophilic surface: 250.236 | |||||
| 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: 0 | ||||
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