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| SMILES: | Clc1ccc(OC(C(=O)NC(CC)C23CC4CC(C2)CC(C3)C4)(C)C)cc1 |
| InChI: | InChI=1/C23H32ClNO2/c1-4-20(23-12-15-9-16(13-23)11-17(10-15)14-23)25-21(26)22(2,3)27-19-7-5-18(24)6-8-19/h5-8,15-17,20H,4,9-14H2,1-3H3,(H,25,26)/t15-,16+,17-,20-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.967 g/mol | logS: -7.24324 | SlogP: 5.6086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192317 | Sterimol/B1: 2.18307 | Sterimol/B2: 2.41296 | Sterimol/B3: 6.90485 | |||
| Sterimol/B4: 8.40094 | Sterimol/L: 15.9134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.484 | Positive charged surface: 390.256 | Negative charged surface: 228.228 | Volume: 382.5 | |||
| Hydrophobic surface: 554.407 | Hydrophilic surface: 64.077 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.