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| SMILES: | OC1CC(O)C(\C=C\C(O)CCc2ccccc2)C1C\C=C\CCCC(=O)N |
| InChI: | InChI=1/C23H33NO4/c24-23(28)11-7-2-1-6-10-19-20(22(27)16-21(19)26)15-14-18(25)13-12-17-8-4-3-5-9-17/h1,3-6,8-9,14-15,18-22,25-27H,2,7,10-13,16H2,(H2,24,28)/b6-1+,15-14+/t18-,19+,20+,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.0811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.52 g/mol | logS: -3.27556 | SlogP: 2.49607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447128 | Sterimol/B1: 3.16718 | Sterimol/B2: 4.19196 | Sterimol/B3: 4.70465 | |||
| Sterimol/B4: 7.81971 | Sterimol/L: 21.8806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.589 | Positive charged surface: 533.614 | Negative charged surface: 221.975 | Volume: 402.625 | |||
| Hydrophobic surface: 503.924 | Hydrophilic surface: 251.665 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.