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| SMILES: | O=C([O-])C(NC(=O)NCCCc1ccccc1)C(CC)C |
| InChI: | InChI=1/C16H24N2O3/c1-3-12(2)14(15(19)20)18-16(21)17-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.2863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.371 g/mol | logS: -3.13773 | SlogP: 1.08297 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0645283 | Sterimol/B1: 2.31836 | Sterimol/B2: 3.45193 | Sterimol/B3: 4.08286 | |||
| Sterimol/B4: 7.25755 | Sterimol/L: 17.4527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.335 | Positive charged surface: 363.294 | Negative charged surface: 219.041 | Volume: 298.25 | |||
| Hydrophobic surface: 416.694 | Hydrophilic surface: 165.641 | |||||
| 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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