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| SMILES: | Fc1ccccc1C1(O)CC[NH+](CC1)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C20H29FN2O2/c1-15-6-2-5-9-18(15)22-19(24)14-23-12-10-20(25,11-13-23)16-7-3-4-8-17(16)21/h3-4,7-8,15,18,25H,2,5-6,9-14H2,1H3,(H,22,24)/p+1/t15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.4684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.47 g/mol | logS: -3.72224 | SlogP: 1.6984 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692457 | Sterimol/B1: 2.27741 | Sterimol/B2: 2.4244 | Sterimol/B3: 5.55773 | |||
| Sterimol/B4: 6.08084 | Sterimol/L: 19.2581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.833 | Positive charged surface: 457.089 | Negative charged surface: 166.744 | Volume: 355.25 | |||
| Hydrophobic surface: 528.443 | Hydrophilic surface: 95.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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