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| SMILES: | O=C(Nc1ccc(cc1)C(CC)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C18H23NO3/c1-3-12(2)13-8-10-14(11-9-13)19-17(20)15-6-4-5-7-16(15)18(21)22/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,19,20)(H,21,22)/p-1/t12-,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=17.4946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.378 g/mol | logS: -3.7943 | SlogP: 2.4709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395946 | Sterimol/B1: 2.49709 | Sterimol/B2: 3.54529 | Sterimol/B3: 4.71708 | |||
| Sterimol/B4: 5.32466 | Sterimol/L: 17.7172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.002 | Positive charged surface: 355.615 | Negative charged surface: 208.387 | Volume: 304.5 | |||
| Hydrophobic surface: 400.782 | Hydrophilic surface: 163.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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