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| SMILES: | Clc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/p+1/t20-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.97 g/mol | logS: -5.60549 | SlogP: 4.5518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.333252 | Sterimol/B1: 2.32465 | Sterimol/B2: 5.2968 | Sterimol/B3: 6.96087 | |||
| Sterimol/B4: 7.9056 | Sterimol/L: 14.521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.137 | Positive charged surface: 390.475 | Negative charged surface: 222.661 | Volume: 407 | |||
| Hydrophobic surface: 555.329 | Hydrophilic surface: 57.808 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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