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| SMILES: | O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(NC=O)(C(=O)CC1CCCC1)C)c2OC |
| InChI: | InChI=1/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/p+1/t17-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.4553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.526 g/mol | logS: -4.51844 | SlogP: 1.67547 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148754 | Sterimol/B1: 2.60422 | Sterimol/B2: 4.83603 | Sterimol/B3: 6.50843 | |||
| Sterimol/B4: 7.46705 | Sterimol/L: 15.8892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.97 | Positive charged surface: 535.061 | Negative charged surface: 118.909 | Volume: 413.5 | |||
| Hydrophobic surface: 526.478 | Hydrophilic surface: 127.492 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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