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| SMILES: | O(C)c1cc(ccc1)C\1N(CCCCCC(O)=O)C(=O)C(=O)/C/1=C(\O)/c1ccccc1 |
| InChI: | InChI=1/C24H25NO6/c1-31-18-12-8-11-17(15-18)21-20(22(28)16-9-4-2-5-10-16)23(29)24(30)25(21)14-7-3-6-13-19(26)27/h2,4-5,8-12,15,21,28H,3,6-7,13-14H2,1H3,(H,26,27)/b22-20+/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.465 g/mol | logS: -4.39605 | SlogP: 3.8574 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0721901 | Sterimol/B1: 2.37818 | Sterimol/B2: 3.16921 | Sterimol/B3: 4.36388 | |||
| Sterimol/B4: 10.7242 | Sterimol/L: 19.7336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.064 | Positive charged surface: 470.009 | Negative charged surface: 238.055 | Volume: 399.625 | |||
| Hydrophobic surface: 504.722 | Hydrophilic surface: 203.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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