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| SMILES: | Clc1ccc(cc1)COc1ccc(cc1OC)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H24ClNO3/c1-29-24-15-19(11-14-23(24)30-16-17-9-12-20(26)13-10-17)25(28)27-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-15,22H,4,6,8,16H2,1H3,(H,27,28)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.924 g/mol | logS: -6.80272 | SlogP: 6.09687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0777191 | Sterimol/B1: 2.26531 | Sterimol/B2: 2.42786 | Sterimol/B3: 6.39705 | |||
| Sterimol/B4: 7.8966 | Sterimol/L: 21.3934 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.988 | Positive charged surface: 427.66 | Negative charged surface: 296.328 | Volume: 400.75 | |||
| Hydrophobic surface: 677.314 | Hydrophilic surface: 46.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.