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| SMILES: | O=C([O-])C(NC(=O)NCCCCCC)c1ccccc1 |
| InChI: | InChI=1/C15H22N2O3/c1-2-3-4-8-11-16-15(20)17-13(14(18)19)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=12.474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.344 g/mol | logS: -3.70316 | SlogP: 1.4526 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0582147 | Sterimol/B1: 3.47731 | Sterimol/B2: 4.20175 | Sterimol/B3: 4.32558 | |||
| Sterimol/B4: 5.24189 | Sterimol/L: 17.4275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.805 | Positive charged surface: 368.028 | Negative charged surface: 200.776 | Volume: 284 | |||
| Hydrophobic surface: 412.164 | Hydrophilic surface: 156.641 | |||||
| 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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