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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)NC C(=O)N |
| InChI: | InChI=1/C29H32N4O7/c30-26(35)16-31-27(36)24(15-20-11-13-23(14-12-20)39-18-21-7-3-1-4-8-21)32-28(37)25(17-34)33-29(38)40-19-22-9-5-2-6-10-22/h1-14,24-25,34H,15-19H2,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.596 g/mol | logS: -5.67664 | SlogP: 1.71447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917949 | Sterimol/B1: 2.48516 | Sterimol/B2: 4.20364 | Sterimol/B3: 4.80126 | |||
| Sterimol/B4: 17.1289 | Sterimol/L: 21.2574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 945.569 | Positive charged surface: 585.3 | Negative charged surface: 360.269 | Volume: 517.625 | |||
| Hydrophobic surface: 667.503 | Hydrophilic surface: 278.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.