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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)N |
| InChI: | InChI=1/C24H31N3O6/c1-24(2,3)33-23(31)27-20(14-28)22(30)26-19(21(25)29)13-16-9-11-18(12-10-16)32-15-17-7-5-4-6-8-17/h4-12,19-20,28H,13-15H2,1-3H3,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.527 g/mol | logS: -4.7178 | SlogP: 1.93017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484786 | Sterimol/B1: 2.87296 | Sterimol/B2: 4.08139 | Sterimol/B3: 4.9874 | |||
| Sterimol/B4: 9.61118 | Sterimol/L: 19.8643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.731 | Positive charged surface: 485.171 | Negative charged surface: 291.56 | Volume: 443.25 | |||
| Hydrophobic surface: 524.881 | Hydrophilic surface: 251.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.