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| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CC1C2C(OC1=O)CC1(C(C2)C2(OC2)CCC1)C |
| InChI: | InChI=1/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/p+1/t17-,18-,21-,22-,24-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.883 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.556 g/mol | logS: -4.59877 | SlogP: 2.0576 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0815608 | Sterimol/B1: 3.49767 | Sterimol/B2: 3.56699 | Sterimol/B3: 4.94678 | |||
| Sterimol/B4: 5.83265 | Sterimol/L: 19.8174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.788 | Positive charged surface: 468.317 | Negative charged surface: 204.471 | Volume: 424.25 | |||
| Hydrophobic surface: 559.18 | Hydrophilic surface: 113.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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