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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccccc2)C([NH2+]CCCc2ccccc2)C1 |
| InChI: | InChI=1/C22H26N2O4/c25-22(24-17-11-5-2-6-12-17)28-19-15-27-20-18(14-26-21(19)20)23-13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,18-21,23H,7,10,13-15H2,(H,24,25)/p+1/t18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.8786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.468 g/mol | logS: -4.02044 | SlogP: 1.96607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0280182 | Sterimol/B1: 3.57272 | Sterimol/B2: 3.73562 | Sterimol/B3: 4.08188 | |||
| Sterimol/B4: 4.32327 | Sterimol/L: 24.3671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.099 | Positive charged surface: 479.1 | Negative charged surface: 221.999 | Volume: 382.125 | |||
| Hydrophobic surface: 596.699 | Hydrophilic surface: 104.4 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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