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| SMILES: | OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC(=O)N)C(O)=O |
| InChI: | InChI=1/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.8208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.394 g/mol | logS: -3.85773 | SlogP: 0.791708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0705988 | Sterimol/B1: 2.58942 | Sterimol/B2: 2.77132 | Sterimol/B3: 5.83913 | |||
| Sterimol/B4: 6.3073 | Sterimol/L: 17.063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.506 | Positive charged surface: 403.772 | Negative charged surface: 233.734 | Volume: 338 | |||
| Hydrophobic surface: 376.411 | Hydrophilic surface: 261.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
