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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(OC)=O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[ O-] |
| InChI: | InChI=1/C24H27N3O8/c1-34-21(30)13-19(27-24(33)35-15-17-10-6-3-7-11-17)23(32)26-18(22(31)25-14-20(28)29)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,29)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.3105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.485 g/mol | logS: -4.32872 | SlogP: -0.29553 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.218599 | Sterimol/B1: 2.3548 | Sterimol/B2: 3.02691 | Sterimol/B3: 8.87607 | |||
| Sterimol/B4: 10.021 | Sterimol/L: 20.1821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.268 | Positive charged surface: 493.601 | Negative charged surface: 310.668 | Volume: 449.25 | |||
| Hydrophobic surface: 560.682 | Hydrophilic surface: 243.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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