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| SMILES: | O=C(NC(CCc1ccccc1)CCC(=O)[O-])CCCCCCc1ccccc1 |
| InChI: | InChI=1/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/p-1/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.535 g/mol | logS: -5.9064 | SlogP: 3.82724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315988 | Sterimol/B1: 2.44946 | Sterimol/B2: 4.41303 | Sterimol/B3: 5.69903 | |||
| Sterimol/B4: 8.75497 | Sterimol/L: 22.1195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.098 | Positive charged surface: 495.947 | Negative charged surface: 287.15 | Volume: 420.625 | |||
| Hydrophobic surface: 654.596 | Hydrophilic surface: 128.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| 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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