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| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)CO Cc1ccccc1)C |
| InChI: | InChI=1/C31H43N3O7/c1-21(2)17-25(34-30(38)41-31(4,5)6)27(35)33-26(20-39-18-23-13-9-7-10-14-23)28(36)32-22(3)29(37)40-19-24-15-11-8-12-16-24/h7-16,21-22,25-26H,17-20H2,1-6H3,(H,32,36)(H,33,35)(H,34,38)/t22-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.699 g/mol | logS: -7.13994 | SlogP: 4.4083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0701912 | Sterimol/B1: 2.44476 | Sterimol/B2: 5.25383 | Sterimol/B3: 7.00389 | |||
| Sterimol/B4: 8.96123 | Sterimol/L: 24.8807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 982.898 | Positive charged surface: 635.995 | Negative charged surface: 346.903 | Volume: 566.125 | |||
| Hydrophobic surface: 742.437 | Hydrophilic surface: 240.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.