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| SMILES: | Clc1cc(cc(OC)c1OCC(=O)N)C[NH2+]C(C)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C22H31ClN2O3/c1-13(22-8-14-3-15(9-22)5-16(4-14)10-22)25-11-17-6-18(23)21(19(7-17)27-2)28-12-20(24)26/h6-7,13-16,25H,3-5,8-12H2,1-2H3,(H2,24,26)/p+1/t13-,14-,15+,16-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.9994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.962 g/mol | logS: -6.25953 | SlogP: 3.1474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815035 | Sterimol/B1: 2.19008 | Sterimol/B2: 3.40671 | Sterimol/B3: 4.96284 | |||
| Sterimol/B4: 7.71145 | Sterimol/L: 18.5307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.353 | Positive charged surface: 496.859 | Negative charged surface: 185.494 | Volume: 397.75 | |||
| Hydrophobic surface: 535.359 | Hydrophilic surface: 146.994 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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