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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C18H24N2O3/c1-12(2)10-16(18(22)23)20-17(21)9-5-6-13-11-19-15-8-4-3-7-14(13)15/h3-4,7-8,11-12,16,19H,5-6,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.9747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.393 g/mol | logS: -3.78178 | SlogP: 1.77137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633184 | Sterimol/B1: 2.05698 | Sterimol/B2: 3.44132 | Sterimol/B3: 4.94324 | |||
| Sterimol/B4: 6.30878 | Sterimol/L: 16.5486 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.174 | Positive charged surface: 376.592 | Negative charged surface: 225.87 | Volume: 320.75 | |||
| Hydrophobic surface: 411.428 | Hydrophilic surface: 195.746 | |||||
| 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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