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| SMILES: | O(C)c1cc2c(cc1C(OCC(=O)NC1CCCc3c1cccc3)=O)cccc2 |
| InChI: | InChI=1/C24H23NO4/c1-28-22-14-18-9-3-2-8-17(18)13-20(22)24(27)29-15-23(26)25-21-12-6-10-16-7-4-5-11-19(16)21/h2-5,7-9,11,13-14,21H,6,10,12,15H2,1H3,(H,25,26)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.451 g/mol | logS: -6.5362 | SlogP: 4.29447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610704 | Sterimol/B1: 2.51661 | Sterimol/B2: 3.66942 | Sterimol/B3: 4.97791 | |||
| Sterimol/B4: 9.05516 | Sterimol/L: 18.4908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.069 | Positive charged surface: 445.52 | Negative charged surface: 229.333 | Volume: 376.75 | |||
| Hydrophobic surface: 612.354 | Hydrophilic surface: 74.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.