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| SMILES: | Clc1ccccc1OCC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C15H20ClNO2/c1-11-6-2-4-8-13(11)17-15(18)10-19-14-9-5-3-7-12(14)16/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,17,18)/t11-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.5125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.783 g/mol | logS: -4.01503 | SlogP: 3.4137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0520081 | Sterimol/B1: 2.30885 | Sterimol/B2: 2.99228 | Sterimol/B3: 4.22973 | |||
| Sterimol/B4: 6.62485 | Sterimol/L: 16.5622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.302 | Positive charged surface: 326.63 | Negative charged surface: 200.672 | Volume: 272.125 | |||
| Hydrophobic surface: 464.278 | Hydrophilic surface: 63.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.