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| SMILES: | O=C([O-])C(NC(=O)NCC(CCCC)CC)Cc1ccccc1 |
| InChI: | InChI=1/C18H28N2O3/c1-3-5-9-14(4-2)13-19-18(23)20-16(17(21)22)12-15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=14.7027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.425 g/mol | logS: -4.48162 | SlogP: 1.86317 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0696388 | Sterimol/B1: 2.86975 | Sterimol/B2: 4.07765 | Sterimol/B3: 5.48814 | |||
| Sterimol/B4: 5.8664 | Sterimol/L: 17.1223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.511 | Positive charged surface: 388.498 | Negative charged surface: 193.013 | Volume: 336 | |||
| Hydrophobic surface: 415.065 | Hydrophilic surface: 166.446 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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