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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(=O)N |
| InChI: | InChI=1/C23H29N3O5/c1-3-15(2)20(26-23(30)31-14-17-7-5-4-6-8-17)22(29)25-19(21(24)28)13-16-9-11-18(27)12-10-16/h4-12,15,19-20,27H,3,13-14H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t15-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.3639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.501 g/mol | logS: -4.77235 | SlogP: 2.51227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153266 | Sterimol/B1: 2.2511 | Sterimol/B2: 3.95596 | Sterimol/B3: 7.95072 | |||
| Sterimol/B4: 8.91217 | Sterimol/L: 17.2531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.278 | Positive charged surface: 461.569 | Negative charged surface: 279.709 | Volume: 412.5 | |||
| Hydrophobic surface: 498.759 | Hydrophilic surface: 242.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.