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| SMILES: | Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C22H29ClN2O4/c1-15-7-9-22(10-8-15)25(21(27)16-4-2-5-17(23)12-16)19(14-29-22)20(26)24-13-18-6-3-11-28-18/h2,4-5,12,15,18-19H,3,6-11,13-14H2,1H3,(H,24,26)/t15-,18-,19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=139.06 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.937 g/mol | logS: -5.3607 | SlogP: 3.3826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0898418 | Sterimol/B1: 2.30952 | Sterimol/B2: 3.25613 | Sterimol/B3: 4.68852 | |||
| Sterimol/B4: 12.2116 | Sterimol/L: 16.5281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.669 | Positive charged surface: 453.442 | Negative charged surface: 219.226 | Volume: 395.5 | |||
| Hydrophobic surface: 597.633 | Hydrophilic surface: 75.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.