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| SMILES: | Clc1ccccc1C(=O)N1CCC2(O)C(CCCC2)C1c1ccccc1OC |
| InChI: | InChI=1/C23H26ClNO3/c1-28-20-12-5-3-9-17(20)21-18-10-6-7-13-23(18,27)14-15-25(21)22(26)16-8-2-4-11-19(16)24/h2-5,8-9,11-12,18,21,27H,6-7,10,13-15H2,1H3/t18-,21+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=197.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.918 g/mol | logS: -5.47136 | SlogP: 4.9526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19973 | Sterimol/B1: 3.30422 | Sterimol/B2: 4.03279 | Sterimol/B3: 5.77674 | |||
| Sterimol/B4: 6.73192 | Sterimol/L: 14.9603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.341 | Positive charged surface: 378.259 | Negative charged surface: 219.081 | Volume: 372.25 | |||
| Hydrophobic surface: 555.213 | Hydrophilic surface: 42.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.