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| SMILES: | O=C([O-])C(NC(=O)NCCCCC)Cc1ccccc1 |
| InChI: | InChI=1/C15H22N2O3/c1-2-3-7-10-16-15(20)17-13(14(18)19)11-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=9.95356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.344 g/mol | logS: -3.24941 | SlogP: 0.83697 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.059881 | Sterimol/B1: 3.21998 | Sterimol/B2: 3.64016 | Sterimol/B3: 5.19917 | |||
| Sterimol/B4: 6.42508 | Sterimol/L: 15.5386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.938 | Positive charged surface: 360.596 | Negative charged surface: 195.342 | Volume: 282.75 | |||
| Hydrophobic surface: 403.091 | Hydrophilic surface: 152.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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