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| SMILES: | O=C1N(C(C(CC)C)C(=O)NC(CC(C)C)C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C20H27N3O5/c1-5-12(4)16(17(24)21-15(19(26)27)10-11(2)3)23-18(25)13-8-6-7-9-14(13)22-20(23)28/h6-9,11-12,15-16H,5,10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/t12-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.4564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.452 g/mol | logS: -4.80571 | SlogP: 2.7045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162671 | Sterimol/B1: 2.85029 | Sterimol/B2: 3.06425 | Sterimol/B3: 6.27493 | |||
| Sterimol/B4: 7.25447 | Sterimol/L: 16.126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.539 | Positive charged surface: 385.302 | Negative charged surface: 239.236 | Volume: 366.875 | |||
| Hydrophobic surface: 394.879 | Hydrophilic surface: 229.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
