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| SMILES: | O1c2cc(ccc2OC1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCCCCC |
| InChI: | InChI=1/C23H34N2O4/c1-2-3-6-12-24-21(26)15-25-13-11-23(27)10-5-4-7-18(23)22(25)17-8-9-19-20(14-17)29-16-28-19/h8-9,14,18,22,27H,2-7,10-13,15-16H2,1H3,(H,24,26)/p+1/t18-,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.0612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.543 g/mol | logS: -4.4128 | SlogP: 2.0682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617488 | Sterimol/B1: 3.61605 | Sterimol/B2: 4.09882 | Sterimol/B3: 5.25829 | |||
| Sterimol/B4: 8.20843 | Sterimol/L: 19.2019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.748 | Positive charged surface: 551.545 | Negative charged surface: 157.203 | Volume: 410.375 | |||
| Hydrophobic surface: 554.093 | Hydrophilic surface: 154.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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